| 1 | Nucleophilic addition to carbonyl groups from qualitative to quantitative computational studies. A historical perspective | 0.7 | 2 | Citations (PDF) |
| 2 | Solid-State <sup>19</sup>F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds | 4.6 | 8 | Citations (PDF) |
| 3 | Model – state-of-the-art modelling and computational analysis of reactive sites: general discussion | 2.7 | 0 | Citations (PDF) |
| 4 | Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran | 15.7 | 14 | Citations (PDF) |
| 5 | From the Felkin‐Anh Rule to the Grignard Reaction: an Almost Circular 50 Year Adventure in the World of Molecular Structures and Reaction Mechanisms with Computational Chemistry** | 2.1 | 2 | Citations (PDF) |
| 6 | What Makes a Good (Computed) Energy Profile? | 0.0 | 21 | Citations (PDF) |
| 7 | <sup>31</sup>P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere | 4.6 | 16 | Citations (PDF) |
| 8 | The Grignard Reaction – Unraveling a Chemical Puzzle | 15.7 | 130 | Citations (PDF) |
| 9 | Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates | 7.5 | 13 | Citations (PDF) |
| 10 | Carbon-13 NMR Chemical Shift: A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds | 17.7 | 112 | Citations (PDF) |
| 11 | Understanding unusual element-element bond formation and activation: general discussion | 2.7 | 0 | Citations (PDF) |
| 12 | Physical methods for mechanistic understanding: general discussion | 2.7 | 2 | Citations (PDF) |
| 13 | Mechanistic insight into organic and industrial transformations: general discussion | 2.7 | 12 | Citations (PDF) |
| 14 | Computational and theoretical approaches for mechanistic understanding: general discussion | 2.7 | 3 | Citations (PDF) |
| 15 | Concluding remarks for “Mechanistic Processes in Organometallic Chemistry”: the importance of a multidisciplinary approach | 2.7 | 4 | Citations (PDF) |
| 16 | π-Bond Character in Metal–Alkyl Compounds for C–H Activation: How, When, and Why? | 15.7 | 53 | Citations (PDF) |
| 17 | Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects | 2.5 | 13 | Citations (PDF) |
| 18 | Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift | 7.5 | 53 | Citations (PDF) |
| 19 | Zirconocene-Mediated Selective C–C Bond Cleavage of Strained Carbocycles: Scope and Mechanism | 3.8 | 29 | Citations (PDF) |
| 20 | Catalytic Olefin Hydrosilations Mediated by Ruthenium η3-H2Si σ Complexes of Primary and Secondary Silanes | 12.7 | 12 | Citations (PDF) |
| 21 | The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides | 12.7 | 63 | Citations (PDF) |
| 22 | NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d
<sup>0</sup>
group 4 metal complexes | 7.5 | 52 | Citations (PDF) |
| 23 | Orbital Analysis of Carbon‐13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes | 14.9 | 66 | Citations (PDF) |
| 24 | Orbital Analysis of Carbon‐13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes | 1.5 | 14 | Citations (PDF) |
| 25 | Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors | 9.1 | 94 | Citations (PDF) |
| 26 | How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH<sub>3</sub>MgCl in Tetrahydrofuran | 2.9 | 83 | Citations (PDF) |
| 27 | Aromatic C–H σ-Bond Activation by Ni<sup>0</sup>, Pd<sup>0</sup>, and Pt<sup>0</sup> Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism | 3.0 | 105 | Citations (PDF) |
| 28 | Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis | 15.7 | 102 | Citations (PDF) |
| 29 | Selectivity of C–H Activation and Competition between C–H and C–F Bond Activation at Fluorocarbons | 54.7 | 306 | Citations (PDF) |
| 30 | Experimental and DFT Computational Study of β-Me and β-H Elimination Coupled with Proton Transfer: From Amides to Enamides in Cp*<sub>2</sub>MX (M = La, Ce) | 3.0 | 14 | Citations (PDF) |
| 31 | Deciphering Selectivity in Organic Reactions: A Multifaceted Problem | 17.7 | 39 | Citations (PDF) |
| 32 | Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d<sup>0</sup> Olefin Metathesis Catalysts | 15.7 | 118 | Citations (PDF) |
| 33 | Coordination and insertion of alkenes and alkynes in Au<sup>III</sup>complexes: nature of the intermediates from a computational perspective | 3.2 | 22 | Citations (PDF) |
| 34 | FemEx—female excellence in theoretical and computational chemistry | 2.1 | 3 | Citations (PDF) |
| 35 | Hydrazine N–N Bond Cleavage over Silica-Supported Tantalum-Hydrides | 4.6 | 9 | Citations (PDF) |
| 36 | Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol | 7.5 | 70 | Citations (PDF) |
| 37 | Metallacyclobutanes from Schrock-Type d<sup>0</sup> Metal Alkylidene Catalysts: Structural Preferences and Consequences in Alkene Metathesis | 3.0 | 61 | Citations (PDF) |
| 38 | Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes | 15.7 | 16 | Citations (PDF) |
| 39 | Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We? | 0.0 | 13 | Citations (PDF) |
| 40 | An Unusual Example of Hypervalent Silicon: A Five‐Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four‐Center Two‐Electron Bond | 14.9 | 41 | Citations (PDF) |
| 41 | Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold | 2.5 | 5 | Citations (PDF) |
| 42 | Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study | 4.5 | 2 | Citations (PDF) |
| 43 | Linear-Selective Hydroarylation of Unactivated Terminal and Internal Olefins with Trifluoromethyl-Substituted Arenes | 15.7 | 288 | Citations (PDF) |
| 44 | Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf | 15.7 | 30 | Citations (PDF) |
| 45 | Nonclassical CH−π Supramolecular Interactions in Artemisinic Acid Favor a Single Conformation, Yielding High Diastereoselectivity in the Reduction with Diazene | 3.8 | 13 | Citations (PDF) |
| 46 | 1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion | 15.7 | 40 | Citations (PDF) |
| 47 | Computational Studies Explain the Importance of Two Different Substituents on the Chelating Bis(amido) Ligand for Transfer Hydrogenation by Bifunctional Cp*Rh(III) Catalysts | 3.0 | 39 | Citations (PDF) |
| 48 | Two [1,2,4-(Me<sub>3</sub>C)<sub>3</sub>C<sub>5</sub>H<sub>2</sub>]<sub>2</sub>CeH Molecules are Involved in Hydrogenation of Pyridine to Piperidine as Shown by Experiments and Computations | 4.6 | 24 | Citations (PDF) |
| 49 | Mechanistic Insights on the Stereoselective Nucleophilic 1,2-Addition to Sulfinyl Imines | 3.8 | 19 | Citations (PDF) |
| 50 | An Unusual Example of Hypervalent Silicon: A Five‐Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four‐Center Two‐Electron Bond | 1.5 | 5 | Citations (PDF) |
| 51 | Generation and Structural Characterization of a Gold(III) Alkene Complex | 1.5 | 27 | Citations (PDF) |
| 52 | Theoretical Studies on the Reaction Mechanism of Metal-Assisted CH Activation 2013, , 695-726 | | 9 | Citations (PDF) |
| 53 | Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide | 7.5 | 144 | Citations (PDF) |
| 54 | Outer sphere hydrogenation catalysis | 2.5 | 184 | Citations (PDF) |
| 55 | Cleaving bonds in CH<sub>3</sub>OSO<sub>2</sub>CF<sub>3</sub>with [1,2,4-(Me<sub>3</sub>C)<sub>3</sub>C<sub>5</sub>H<sub>2</sub>]<sub>2</sub>CeH; an experimental and computational study | 2.5 | 14 | Citations (PDF) |
| 56 | Generation and Structural Characterization of a Gold(III) Alkene Complex | 14.9 | 64 | Citations (PDF) |
| 57 | Successive Heterolytic Cleavages of H<sub>2</sub>Achieve N<sub>2</sub>Splitting on Silica-Supported Tantalum Hydrides: A DFT Proposed Mechanism | 4.6 | 35 | Citations (PDF) |
| 58 | Selectivity in the C–H Activation Reaction of CH<sub>3</sub>OSO<sub>2</sub>CH<sub>3</sub> with [1,2,4-(Me<sub>3</sub>C)<sub>3</sub>C<sub>5</sub>H<sub>2</sub>]<sub>2</sub>CeH or [1,2,4-(Me<sub>3</sub>C)<sub>3</sub>C<sub>5</sub>H<sub>2</sub>][1,2-(Me<sub>3</sub>C)<sub>2</sub>-4-(Me<sub>2</sub>CCH<sub>2</sub>)C<sub>5</sub>H<sub>2</sub>]Ce: To Choose or Not To Choose | 3.0 | 14 | Citations (PDF) |
| 59 | Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer | 4.6 | 17 | Citations (PDF) |
| 60 | Cp* Iridium Precatalysts for Selective C–H Oxidation via Direct Oxygen Insertion: A Joint Experimental/Computational Study | 12.7 | 82 | Citations (PDF) |
| 61 | Hydrofluoroarylation of Alkynes with Ni Catalysts. C–H Activation via Ligand-to-Ligand Hydrogen Transfer, an Alternative to Oxidative Addition | 3.0 | 183 | Citations (PDF) |
| 62 | Structures of d4MH3X: a Computational Study of the Influence of the Metal and the Ligands | 4.6 | 0 | Citations (PDF) |
| 63 | Oxo vs Imido Alkylidene d<sup>0</sup>-Metal Species: How and Why Do They Differ in Structure, Activity, and Efficiency in Alkene Metathesis? | 3.0 | 85 | Citations (PDF) |
| 64 | Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium–Hydridoborate Ion Pairs | 15.7 | 96 | Citations (PDF) |
| 65 | DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values | 3.2 | 12 | Citations (PDF) |
| 66 | Heterolytic cleavage of ammonia N–H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistance | 2.5 | 12 | Citations (PDF) |
| 67 | C−F and C−H Bond Activation of Fluorobenzenes and Fluoropyridines at Transition Metal Centers: How Fluorine Tips the Scales | 17.7 | 465 | Citations (PDF) |
| 68 | Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway | 15.7 | 322 | Citations (PDF) |
| 69 | Facile Interconversion of [Cp<sub>2</sub>(Cl)Hf(SnH<sub>3</sub>)] and [Cp<sub>2</sub>(Cl)Hf(μ‐H)SnH<sub>2</sub>]: DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes | 1.5 | 3 | Citations (PDF) |
| 70 | Facile Interconversion of [Cp<sub>2</sub>(Cl)Hf(SnH<sub>3</sub>)] and [Cp<sub>2</sub>(Cl)Hf(μ‐H)SnH<sub>2</sub>]: DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes | 14.9 | 16 | Citations (PDF) |
| 71 | Mechanistic investigation of vinylic carbon–fluorine bond activation of perfluorinated cycloalkenes using Cp*2ZrH2 and Cp*2ZrHF | 1.7 | 43 | Citations (PDF) |
| 72 | Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis | 15.7 | 531 | Citations (PDF) |
| 73 | An Experimental−Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation | 3.0 | 110 | Citations (PDF) |
| 74 | Shutting Down Secondary Reaction Pathways: The Essential Role of the Pyrrolyl Ligand in Improving Silica Supported d<sup>0</sup>-ML<sub>4</sub>Alkene Metathesis Catalysts from DFT Calculations | 15.7 | 126 | Citations (PDF) |
| 75 | Bridging Silyl Groups in σ-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe<sub>3</sub> | 3.0 | 25 | Citations (PDF) |
| 76 | Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines | 15.7 | 108 | Citations (PDF) |
| 77 | C—H Bond Activation in Transition Metal Species from a Computational Perspective | 54.7 | 1,023 | Citations (PDF) |
| 78 | Manganese Catalysts for C−H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways | 15.7 | 103 | Citations (PDF) |
| 79 | Importance of palladium–carbon bond energies in direct arylation of polyfluorinated benzenes | 3.2 | 56 | Citations (PDF) |
| 80 | Catalytic hydrosilylation of olefins with organolanthanides: a DFT study. Part I: Hydrosilylation of propene by SiH4 | 3.2 | 16 | Citations (PDF) |
| 81 | The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp′2CeCH2Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state | 3.2 | 36 | Citations (PDF) |
| 82 | Splitting a C–O bond in dialkylethers with bis(1,2,4-tri-tert-butylcyclopentadienyl)cerium hydride does not occur by a σ-bond metathesis pathway: a combined experimental and DFT computational study | 2.5 | 11 | Citations (PDF) |
| 83 | Catalytic hydrosilylation of olefins with organolanthanide complexes: A DFT study. Part II: Influence of the substitution on olefin and silane | 3.2 | 11 | Citations (PDF) |
| 84 | Synthesis, structure, and reductive elimination in the series Tp′Rh(PR3)(ArF)H; Determination of rhodium–carbon bond energies of fluoroaryl substituents | 3.2 | 40 | Citations (PDF) |
| 85 | H/D Exchange on Silica-Grafted Tantalum(V) Imido Amido [(≡SiO)2Ta(V)(NH)(NH2)] Synthesized from Either Ammonia or Dinitrogen: IR and DFT Evidence for Heterolytic Splitting of D2 | 2.6 | 15 | Citations (PDF) |
| 86 | Bond Activations of PhSiH<sub>3</sub> by Cp<sub>2</sub>SmH: A Mechanistic Investigation by the DFT Method | 3.0 | 33 | Citations (PDF) |
| 87 | The Bond between CO and Cp′<sub>3</sub>U in Cp′<sub>3</sub>U(CO) Involves Back-bonding from the Cp′<sub>3</sub>U Ligand-Based Orbitals of π-Symmetry, where Cp′ Represents a Substituted Cyclopentadienyl Ligand | 3.0 | 66 | Citations (PDF) |
| 88 | Hydrogen for X-Group Exchange in CH<sub>3</sub>X (X = Cl, Br, I, OMe, and NMe<sub>2</sub>) by Monomeric [1,2,4-(Me<sub>3</sub>C)<sub>3</sub>C<sub>5</sub>H<sub>2</sub>]<sub>2</sub>CeH: Experimental and Computational Support for a Carbenoid Mechanism | 3.0 | 44 | Citations (PDF) |
| 89 | Energetics of C−H Bond Activation of Fluorinated Aromatic Hydrocarbons Using a [Tp′Rh(CNneopentyl)] Complex | 15.7 | 125 | Citations (PDF) |
| 90 | Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation | 15.7 | 579 | Citations (PDF) |
| 91 | Exceptional Sensitivity of Metal−Aryl Bond Energies to <i>ortho</i>-Fluorine Substituents: Influence of the Metal, the Coordination Sphere, and the Spectator Ligands on M−C/H−C Bond Energy Correlations | 15.7 | 187 | Citations (PDF) |
| 92 | Synthesis and structure of “16-electron” rhodium(iii) catalysts for transfer hydrogenation of a cyclic imine: mechanistic implications | 4.2 | 35 | Citations (PDF) |
| 93 | Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation | 15.7 | 123 | Citations (PDF) |
| 94 | Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective | 3.2 | 27 | Citations (PDF) |
| 95 | Metal fragment isomerisation upon grafting a d2 ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence | 3.2 | 20 | Citations (PDF) |
| 96 | The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines | 3.2 | 12 | Citations (PDF) |
| 97 | C–H oxidation by hydroxo manganese(v) porphyrins: a DFT study | 4.2 | 46 | Citations (PDF) |
| 98 | A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinum(II) coordinated terminal olefins | 2.1 | 18 | Citations (PDF) |
| 99 | Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study | 3.0 | 156 | Citations (PDF) |
| 100 | The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species | 4.2 | 71 | Citations (PDF) |
| 101 | Stereochemical Nonrigidity of a Chiral Rhodium Boryl Hydride Complex: A σ-Borane Complex as Transition State for Isomerization | 15.7 | 20 | Citations (PDF) |
| 102 | β-H Transfer from the Metallacyclobutane: A Key Step in the Deactivation and Byproduct Formation for the Well-Defined Silica-Supported Rhenium Alkylidene Alkene Metathesis Catalyst | 15.7 | 94 | Citations (PDF) |
| 103 | Cationic Methyl Complexes of the Rare-Earth Metals: An Experimental and Computational Study on Synthesis, Structure, and Reactivity | 4.6 | 51 | Citations (PDF) |
| 104 | A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH−, O2−) from a DFT Study | 4.6 | 95 | Citations (PDF) |
| 105 | DFT Investigation of the Catalytic Hydromethylation of Olefins by Scandocenes. 2. Influence of the Ansa Ligand on Propene and Isobutene Hydromethylation | 3.0 | 19 | Citations (PDF) |
| 106 | Dynamics of Silica-Supported Catalysts Determined by Combining Solid-State NMR Spectroscopy and DFT Calculations | 15.7 | 111 | Citations (PDF) |
| 107 | Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment | 7.5 | 32 | Citations (PDF) |
| 108 | Understanding d0-Olefin Metathesis Catalysts: Which Metal, Which Ligands? | 15.7 | 221 | Citations (PDF) |
| 109 | Dinitrogen Dissociation on an Isolated Surface Tantalum Atom | 19.5 | 171 | Citations (PDF) |
| 110 | Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4and CH3–SiH3 | 2.5 | 37 | Citations (PDF) |
| 111 | Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines | 9.3 | 40 | Citations (PDF) |
| 112 | Computational structure–activity relationships in H2storage: how placement of N atoms affects release temperatures in organic liquid storage materials | 4.2 | 201 | Citations (PDF) |
| 113 | Single but Stronger UO, Double but Weaker UNMe Bonds: The Tale Told by Cp<sub>2</sub>UO and Cp<sub>2</sub>UNR | 3.0 | 108 | Citations (PDF) |
| 114 | Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study | 15.7 | 84 | Citations (PDF) |
| 115 | Imidazolium Carboxylates as Versatile and Selective N-Heterocyclic Carbene Transfer Agents: Synthesis, Mechanism, and Applications | 15.7 | 232 | Citations (PDF) |
| 116 | Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(SiO)Re(CR)(CHR)(CH2R)], through DFT periodic calculations: silica is just a large siloxy ligand | 2.5 | 79 | Citations (PDF) |
| 117 | DFT studies of the methyl exchange reaction between Cp2M–CH3or Cp*2M–CH3(Cp = C5H5, Cp* = C5Me5, M = Y, Sc, Ln) and CH4. Does M ionic radius control the reaction? | 3.2 | 50 | Citations (PDF) |
| 118 | Validation of the M−C/H−C Bond Enthalpy Relationship through Application of Density Functional Theory | 15.7 | 77 | Citations (PDF) |
| 119 | DFT calculations of d0M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties | 3.2 | 61 | Citations (PDF) |
| 120 | A Well-Defined, Silica-Supported Tungsten Imido Alkylidene Olefin Metathesis Catalyst | 3.0 | 155 | Citations (PDF) |
| 121 | Silyl, Hydrido Silylene or Alternative Bonding Modes: The Many Possible Structures of [(C5H5)(PH3)IrX]+(X = SiHR2and SiR3; R = H, CH3, SiH3, and Cl) | 3.0 | 11 | Citations (PDF) |
| 122 | DFT Investigation of the Catalytic Hydromethylation of α-Olefins by Metallocenes. 1. Differences between Scandium and Lutetium in Propene Hydromethylation | 3.0 | 34 | Citations (PDF) |
| 123 | DFT calculations of NMR JC–H coupling constants: An additional tool to characterize the α-agostic interaction in high oxidation state M-alkylidene complexes (M=Re, Mo and Ta) | 2.4 | 36 | Citations (PDF) |
| 124 | Selectivity in C–Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: combined experimental and DFT studies | 2.5 | 10 | Citations (PDF) |
| 125 | Hydrogen for Fluorine Exchange in C6F6and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies | 15.7 | 199 | Citations (PDF) |
| 126 | An Anion-Dependent Switch in Selectivity Results from a Change of C−H Activation Mechanism in the Reaction of an Imidazolium Salt with IrH5(PPh3)2 | 15.7 | 177 | Citations (PDF) |
| 127 | Hydrogen for Fluorine Exchange in CH4-xFxby Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies | 15.7 | 93 | Citations (PDF) |
| 128 | Understanding Structural and Dynamic Properties of Well-Defined Rhenium-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y), from DFT and QM/MM Calculations | 3.0 | 60 | Citations (PDF) |
| 129 | d0Re-Based Olefin Metathesis Catalysts, Re(⋮CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites | 15.7 | 161 | Citations (PDF) |
| 130 | Agostic Interactions from a Computational Perspective: One Name, Many Interpretations | 0.0 | 134 | Citations (PDF) |
| 131 | Modelling Me5C5for reactivity studies in (η5-C5Me5)2Ln–R: full DFT and QM/MM approaches | 2.5 | 24 | Citations (PDF) |
| 132 | Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes | 3.0 | 5 | Citations (PDF) |
| 133 | Defluorination of Perfluoropropene Using Cp*2ZrH2and Cp*2ZrHF: A Mechanism Investigation from a Joint Experimental−Theoretical Perspective | 15.7 | 87 | Citations (PDF) |
| 134 | Is the Allylpalladium Structure Altered between Solid and Solutions? | 15.7 | 7 | Citations (PDF) |
| 135 | Double Geminal C−H Activation and Reversible α-Elimination in 2-Aminopyridine Iridium(III) Complexes: The Role of Hydrides and Solvent in Flattening the Free Energy Surface | 15.7 | 78 | Citations (PDF) |
| 136 | Lanthanide Complexes: Electronic Structure and H—H, C—H, and Si—H Bond Activation from a DFT Perspective | 1.0 | 17 | Citations (PDF) |
| 137 | Theoretical Studies on the Metathesis Processes, [Tp(PH3)MR(2-HCH3)] → [Tp(PH3)M(CH3)(2-HR)] (M=Fe, Ru, and Os; R=H and CH3) | 3.4 | 68 | Citations (PDF) |
| 138 | Some structural and electronic properties of MX3(M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations | 2.7 | 61 | Citations (PDF) |
| 139 | Biscarbene−Ruthenium Complexes in Catalysis: Novel Stereoselective Synthesis of (1E,3E)-1,4-Disubstituted-1,3-dienes via Head-to-Head Coupling of Terminal Alkynes and Addition of Carboxylic Acids | 15.7 | 102 | Citations (PDF) |
| 140 | Bonding of H2, N2, Ethylene, and Acetylene to Bivalent Lanthanide Metallocenes: Trends from DFT Calculations on Cp2M and Cp*2M (M = Sm, Eu, Yb) and Experiments with Cp*2Yb | 3.0 | 31 | Citations (PDF) |
| 141 | Mono-, Di-, and Trianionic β-Diketiminato Ligands: A Computational Study and the Synthesis and Structure of [(YbL)3(THF)], L = [{N(SiMe3)C(Ph)}2CH] | 15.7 | 73 | Citations (PDF) |
| 142 | Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes | 3.2 | 85 | Citations (PDF) |
| 143 | CF4defluorination by Cp2Ln–H: a DFT study | 3.2 | 29 | Citations (PDF) |
| 144 | cis–trans Isomerisation of CpRe(CO)2(H)(ArF) (ArF= C6FnH5−n; n = 0–5) is the rate determining step in C–H activation of fluoroarenes: a DFT study | 3.2 | 56 | Citations (PDF) |
| 145 | Bond energy M–C/H–C correlations: dual theoretical and experimental approach to the sensitivity of M–C bond strength to substituentsElectronic supplementary information (ESI) available: methods of calculation; Fig. S1: Comparison of calculated and experimental C–H bond dissociation energies for organic molecules; Table S1, comparison of calculated and experimental CO-stretching frequencies; Table S2, total energies, BDE for Re–C and H–C; Table S3, NPA charges q(C) and q(aryl) for the organic fragments C6H6– | 4.2 | 96 | Citations (PDF) |
| 146 | An oscillating C22? unit inside a copper rectangleElectronic supplementary information (ESI) available: NMR spectra and computational details. See http://www.rsc.org/suppdata/cc/b3/b301842c/ | 4.2 | 20 | Citations (PDF) |
| 147 | γ Agostic C–H or β agostic Si–C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand | 2.5 | 88 | Citations (PDF) |
| 148 | Ion pairing effects in intramolecular heterolytic H2 activation in an Ir(iii) complex: a combined theoretical/experimental study | 2.5 | 69 | Citations (PDF) |
| 149 | Olefin insertion in the Ru–H and Ru–F bonds of pentacoordinated d6 Ru(ii) species: a DFT study | 3.2 | 8 | Citations (PDF) |
| 150 | Facile C(sp2)/O2CR bond cleavage by Ru or Os | 2.5 | 22 | Citations (PDF) |
| 151 | Isomerization of Double and Triple C-C Bonds at a Metal Center | 0.0 | 4 | Citations (PDF) |
| 152 | A DFT Study of SiH4 Activation by Cp2LnH | 4.6 | 76 | Citations (PDF) |
| 153 | Modeling C5H5with Atoms or Effective Group Potential in Lanthanide Complexes: Isolobality Not the Determining Factor | 2.7 | 32 | Citations (PDF) |
| 154 | Vinyl C−F Cleavage by Os(H)3Cl(PiPr3)2 | 4.6 | 44 | Citations (PDF) |
| 155 | Silyl, Hydrido-Silylene, or Other Bonding Modes: Some Unusual Structures of [(dhpe)Pt(SiHR2)]+(dhpe = H2PCH2CH2PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)]+(R = Me, Cl) from DFT Calculations | 4.6 | 28 | Citations (PDF) |
| 156 | Are the Carbon Monoxide Complexes of Cp2M (M = Ca, Eu, or Yb) Carbon or Oxygen Bonded? An Answer from DFT Calculations | 15.7 | 45 | Citations (PDF) |
| 157 | Preferential C-Binding versus N-Binding in Imidazole Depends on the Metal Fragment Involved | 4.6 | 109 | Citations (PDF) |
| 158 | Entropy Explained: The Origin of Some Simple Trends | 3.1 | 104 | Citations (PDF) |
| 159 | Interplay of Weak Interactions: An Iridium(III) System with an Agostictert-Butyl but a Nonagostic Isopropyl Group | 3.0 | 40 | Citations (PDF) |
| 160 | DFT study of CH4 activation by d0 Cl2LnZ (Z = H, CH3) complexes | 2.4 | 76 | Citations (PDF) |
| 161 | Counter-ion effects switch ligand binding from C-2 to C-5 in kinetic carbenes formed from an imidazolium salt and IrH5(PPh3)2 | 4.2 | 83 | Citations (PDF) |
| 162 | Comparison of α CH and CF activation in alkyl transition metal complexes: a DFT and CASSCF study | 2.4 | 22 | Citations (PDF) |
| 163 | Geminal dehydrogenation of ether and amine C(sp3)H2 groups by electron-rich Ru(ii) and OsElectronic supplementary information (ESI) available: crystallographic data, fractional coordinates and isotropic thermal parameters, anisotropic thermal parameters, and bond distances and angles. See http://www.rsc.org/suppdata/nj/b2/b200168n/ | 2.5 | 57 | Citations (PDF) |
| 164 | DFT studies of some structures and reactions of lanthanides complexes | 2.1 | 79 | Citations (PDF) |
| 165 | Functionalization vs. β-elimination in alkane activation: a key role for 16-electron ML5 intermediates | 2.5 | 16 | Citations (PDF) |
| 166 | Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants | 4.6 | 246 | Citations (PDF) |
| 167 | Equilibria between α- and β-Agostic Stabilized Rotamers of Secondary Alkyl Niobium Complexes | 15.7 | 60 | Citations (PDF) |
| 168 | The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift | 2.4 | 43 | Citations (PDF) |
| 169 | Unifying the mechanisms for alkane dehydrogenation and alkene H/D exchange with [IrH2(O2CCF3)(PAr3)2]: the key role of CF3CO2 in the “sticky’' alkane route | 2.5 | 26 | Citations (PDF) |
| 170 | A comprehensive view of M–H addition across the RCCH bond: frustration culminating in ultimate union | 2.5 | 60 | Citations (PDF) |
| 171 | Cerium masquerading as a Group 4 element: synthesis, structure and computational characterisation of [CeCl{N(SiMe3)2}3] | 4.2 | 62 | Citations (PDF) |
| 172 | How hydrogen bonding affects ligand binding and fluxionality in transition metal complexes: a DFT study on interligand hydrogen bonds involving HF and H2O | 2.5 | 27 | Citations (PDF) |
| 173 | A comparative study of olefin or acetylene insertion into Ru–H or Os–H of MHCl(CO)(phosphine)2 | 2.5 | 38 | Citations (PDF) |
| 174 | DFT modeling of ligands in lanthanide chemistry: Is Ln[N(SiH3)2]3 a model for Ln[N(SiMe3)2]3? | 2.5 | 47 | Citations (PDF) |
| 175 | DFT Study of H−H Activation by Cp2LnH d0Complexes | 15.7 | 87 | Citations (PDF) |
| 176 | Intermolecular C−H···O and C−H···π Interactions in the Chloroform Solvate (CH3)3Si−C⋮C−C⋮C−Si(OCH2CH2)3N·2CHCl3: Crystallographic, Spectroscopic, and DFT Studies | 3.0 | 18 | Citations (PDF) |
| 177 | Facile C(sp2)/OR Bond Cleavage by Ru or Os | 4.6 | 23 | Citations (PDF) |
| 178 | Hydrides and Hydrogen Bonding 2001, , 75-88 | | 5 | Citations (PDF) |
| 179 | Coordinated carbenes from electron-rich olefins on RuHCl(PPr3i)2 | 2.5 | 87 | Citations (PDF) |
| 180 | R-Group reversal of isomer stability for RuH(X)L2(CCHR) vs. Ru(X)L2(CCH2R): access to four-coordinate ruthenium carbenes and carbynes | 2.5 | 65 | Citations (PDF) |
| 181 | 16-Electron Ruthenium(0) Complexes Containing the Ru(NO)L2+Substructure: Planar RuCH3(NO)L2vs Sawhorse [Ru(NO)(CC(SiMe3)2)L2]+ | 3.0 | 28 | Citations (PDF) |
| 182 | Fate of CH2CHE (E = H, OMe) in the Presence of Unsaturated Ru(X)(H)L2q+(X = Cl,q= 0; X = CO,q= 1): Highly Sensitive to X and E | 3.0 | 17 | Citations (PDF) |
| 183 | A 14-Electron Ruthenium(II) Hydride, [RuH(CO)(PtBu2Me)2]BAr‘4(Ar‘ = 3,5-(C6H3)(CF3)2): Synthesis, Structure, and Reactivity toward Alkenes and Oxygen Ligands | 3.0 | 60 | Citations (PDF) |
| 184 | Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR2)3; R = H, SiH3 | 2.7 | 308 | Citations (PDF) |
| 185 | Unsaturated Ru(0) Species with a Constrained Bis-Phosphine Ligand: [Ru(CO)2(tBu2PCH2CH2PtBu2)]2. Comparison to [Ru(CO)2(PtBu2Me)2] | 4.6 | 17 | Citations (PDF) |
| 186 | Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies | 54.7 | 348 | Citations (PDF) |
| 187 | Perspective on “Intermolecular orbital theory of the interactions between conjugated systems.” I General theory; II Thermal and photochemical cycloadditions 2000, , 289-291 | | 1 | Citations (PDF) |
| 188 | Nitrido Dimers and Trimers of Tungsten Supported by tBuMe2SiO and CF3Me2CO Ligands, Respectively. Factors Influencing the Reductive Cleavage of Nitriles by Tungsten-Tungsten Triple Bonds and An Analysis of the Structure of the Cyclotrimer | 3.4 | 43 | Citations (PDF) |
| 189 | Reactions of New Osmium−Dihydride Complexes with Terminal Alkynes: Metallacyclopropene versus Metal−Carbyne. Influence of the Alkyne Substituent | 3.0 | 74 | Citations (PDF) |
| 190 | Heterolytic dihydrogen activation in an iridium complex with a pendant basic group | 4.2 | 70 | Citations (PDF) |
| 191 | 18-Electron Os(X)(CHR)(Cl)(CO)L2 (X=H, Cl): not octahedral and metastable? | 2.5 | 16 | Citations (PDF) |
| 192 | L‘ = CO vs Cl- Transposition: Remarkable Consequences for the Product of (L‘)−Ru(L)2−(H) and Vinyl Ether | 3.0 | 13 | Citations (PDF) |
| 193 | Phosphine Dissociation Mediates C−H Cleavage of Fluoroarenes by OsH(C6H5)(CO)(PtBu2Me)2 | 15.7 | 27 | Citations (PDF) |
| 194 | Solution and Solid-State Structure of Ru(CO)2(Bu2PtC2H4PtBu2): Square Planar and Monomeric? | 15.7 | 20 | Citations (PDF) |
| 195 | Computational and Experimental Test of Steric Influence on Agostic Interactions: A Homologous Series for Ir(III) | 15.7 | 107 | Citations (PDF) |
| 196 | Intermolecular ReH·HX hydrogen bonding (X N, C) involving ReH5(PPh3)3 | 2.8 | 16 | Citations (PDF) |
| 197 | New types of hydrogen bonds | 2.1 | 87 | Citations (PDF) |
| 198 | A theoretical study of [M(PH3)4] (M = Ru or Fe), models for the highly reactive d8 intermediates [M(dmpe)2] (dmpe = Me2PCH2CH2PMe2). Zero activation energies for addition of CO and oxidative addition of H2 ‡ | 1.1 | 46 | Citations (PDF) |
| 199 | 16-Electron, non-π-stabilized Ir(H)2(H2)(PBu2tPh)2+ and 18-electron Ir(H)2(H2)2(PBu2tPh)2+: fluxionality and H/D exchange as independent processes | 2.5 | 21 | Citations (PDF) |
| 200 | Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X=Cl or I, Q=P or As) | 2.5 | 23 | Citations (PDF) |
| 201 | Polynuclear metal hydrido alkoxides. Preparation and characterization of Mo4(μ-H)3(OBut)7(HNMe2) and [K(18-crown-6)][Mo4(μ4-H)(OR)12] (R = Pri or CH2But) | 1.1 | 9 | Citations (PDF) |
| 202 | Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex | 4.2 | 29 | Citations (PDF) |
| 203 | Opposing steric and electronic contributions in OsCl2H2(PPr3i)2. A theoretical study of an unusual structure | 2.5 | 34 | Citations (PDF) |
| 204 | Influence of Ancillary Ligands on the Kinetics and the Thermodynamics of H2Addition to IrXH2(PR3)2(X = Cl, Br, I and R = H, Me): Comparison between Density Functional Theory and Perturbation Theory | 2.7 | 20 | Citations (PDF) |
| 205 | Isomeric Hydrido/Vinylidene, MH(halide)(CCH2)L2, and Ethylidyne, M(halide)(C−CH3)L2(M = Os, Ru; L = Phosphine), Are Energetically Similar but Not Interconverting | 3.0 | 27 | Citations (PDF) |
| 206 | Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin? | 15.7 | 93 | Citations (PDF) |
| 207 | Four-Electron Reduction of Diazo Compounds at a Single Tungsten Metal Center: A Theoretical Study of the Mechanism | 15.7 | 22 | Citations (PDF) |
| 208 | Osmium Converts Terminal Olefins to Carbynes: α-Hydrogen Migration Redox Isomers with Reversed Stability for Ruthenium and for Osmium | 3.0 | 84 | Citations (PDF) |
| 209 | Computational Evidence of the Importance of Substituent Bulk on Agostic Interactions in Ir(H)2(PtBu2Ph)2+ | 15.7 | 122 | Citations (PDF) |
| 210 | CO-Induced C(sp2)/C(sp) Coupling on Ru and Os: A Comparative Study | 3.0 | 58 | Citations (PDF) |
| 211 | Carbene Complexes from Olefins, Using RuHCl(PiPr3)2. Influence of the Olefin Substituent | 15.7 | 50 | Citations (PDF) |
| 212 | Hydride Is Not a Spectator Ligand in the Formation of Hydrido Vinylidene from Terminal Alkyne and Ruthenium and Osmium Hydrides: Mechanistic Differences | 3.0 | 113 | Citations (PDF) |
| 213 | Synthesis, Unusual Trigonal Prismatic Geometry, and Theoretical Study of the Homoleptic Tris-(2,2‘-biphosphinine) Complexes of Chromium, Molybdenum, and Tungsten | 4.6 | 32 | Citations (PDF) |
| 214 | Competition between Steric and Electronic Control of Structure in Ru(CO)2L2L‘ Complexes | 3.0 | 52 | Citations (PDF) |
| 215 | Site Preference Energetics, Fluxionality, and Intramolecular M−H···H−N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride† | 4.6 | 34 | Citations (PDF) |
| 216 | tert-Butyl Is Superior to Phenyl as an Agostic Donor to 14-Electron Ir(III) | 15.7 | 64 | Citations (PDF) |
| 217 | Quantum Exchange Coupling: A Hypersensitive Indicator of Weak Interactions | 15.7 | 42 | Citations (PDF) |
| 218 | New Access to Vinylidenes from Ruthenium Polyhydrides | 3.0 | 83 | Citations (PDF) |
| 219 | Does the Mode of Dioxygen Binding to Dinuclear Copper Complexes Depend on the Spectator Nitrogen-Containing Ligands? An ab Initio Theoretical Study | 4.6 | 17 | Citations (PDF) |
| 220 | Structural Distortions in Six-Coordinate Adducts of Niobium(V) and Tantalum(V) | 4.6 | 45 | Citations (PDF) |
| 221 | RuX(CO)(NO)L2and Ru(CO)(NO)L2+: Ru(0) or Ru(II) or In Between? | 15.7 | 77 | Citations (PDF) |
| 222 | The First η2-CH2Cl2 Adduct of Ru(II):[RuH(η2-CH2Cl2)(CO)(PtBu2Me)2][BAr‘4] (Ar‘ = 3,5-C6H3(CF3)2) and Its RuH(CO)(PtBu2Me)2+ Precursor | 15.7 | 87 | Citations (PDF) |
| 223 | Is π-donation the only way? Unprecedented unsaturated Ru(II) species devoid of π-donor ligands | 2.8 | 42 | Citations (PDF) |
| 224 | Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance | 1.4 | 34 | Citations (PDF) |
| 225 | [Ru(Ph)(CO)(PtBu2Me)2]+: A Unique 14-Electron Ru11 Complex with Two Agostic Interactions | 4.9 | 54 | Citations (PDF) |
| 226 | [Ru(Ph)(CO)(PtBu2Me)2]+, ein einzigartiger 14-Elektronen-RuII-Komplex mit zwei agostischen Wechselwirkungen | 1.5 | 13 | Citations (PDF) |
| 227 | Interactions between CH and NH bonds and d8 square planar metal complexes: hydrogen bonded or agostic? | 2.8 | 257 | Citations (PDF) |
| 228 | Unexpected Coexistence of Isomeric Forms and Unusual Structures of Ru(CO)2L3‖ | 4.6 | 16 | Citations (PDF) |
| 229 | Structure and H2-Loss Energies of OsHX(H2)(CO)L2Complexes (L = P(t-Bu)2Me, P(i-Pr)3; X = Cl, I, H): Attempted Correlation of1J(H−D),T1min, and ΔG⧧ | 4.6 | 92 | Citations (PDF) |
| 230 | Characterization and Reactivity of an Unprecedented Unsaturated Zero-Valent Ruthenium Species: Isolable, Yet Highly Reactive | 15.7 | 70 | Citations (PDF) |
| 231 | A New Intermolecular Interaction: UnconventionalHydrogen Bonds with Element−Hydride Bonds as ProtonAcceptor | 17.7 | 654 | Citations (PDF) |
| 232 | Catecholborane Bound to Titanocene. Unusual Coordination of Ligand σ-Bonds | 15.7 | 157 | Citations (PDF) |
| 233 | Mechanistic Studies of the Facile Four-Electron Reduction of Azobenzene at a Single Tungsten Metal Center | 15.7 | 66 | Citations (PDF) |
| 234 | .pi.-Stabilized, yet Reactive, Half-Sandwich Cp*Ru(PR3)X Compounds: Synthesis, Structure, and Bonding | 4.6 | 132 | Citations (PDF) |
| 235 | Struktur von [{NW(OC(CH<sub>3</sub>)<sub>2</sub>CF<sub>3</sub>)<sub>3</sub>}<sub>3</sub>] im Kristall und in Lösung; Faktoren, die die Metathese von C‐N‐ und W‐W‐Dreifachbindungen bei Reaktionen mit organischen Nitrilen und Diwolframhexaalkoxiden begünstigen | 1.5 | 10 | Citations (PDF) |
| 236 | Eine ungewöhnliche intermolekulare Dreizentren‐N‐H ⃛H<sub>2</sub>Re‐Wasserstoffbrücke zwischen [ReH<sub>5</sub>(PPh<sub>3</sub>)<sub>3</sub>] und Indol im Kristall | 1.5 | 22 | Citations (PDF) |
| 237 | Solid-State and Solution Structures of[{NW(OC(CH3)2CF3)3}3] and Factors Favoring the Metathesis of CN and WW Triple Bonds in Reactions Involving Organic Nitriles and Ditungsten Hexaalkoxides | 4.9 | 48 | Citations (PDF) |
| 238 | An Unconventional Intermolecular Three-Center N–H… H2Re Hydrogen Bond in Crystalline[ReH5(PPh3)3]·indole·C6H6 | 4.9 | 198 | Citations (PDF) |
| 239 | When Do Close B-B Contacts Imply a Bond, and When Not: The Case of Five-Vertex Boron-Containing Deltahedra? | 15.7 | 15 | Citations (PDF) |
| 240 | [Cp''Co(P4){(Cp''Co)2(.mu.-CO)}] (Cp'' = .eta.5-C5H3tBu2): A Complex with a P4 Unit on the Way to a P1 and a P3 Ligand | 4.6 | 30 | Citations (PDF) |
| 241 | Dynamics on an ab Initio Surface for Calculating JHH NMR Exchange Coupling. The Case of OsH3X(PH3)2 | 15.7 | 46 | Citations (PDF) |
| 242 | Geometrically Distorted and Redox-Active Organometallic Iridium Complexes Containing Biphenyl-2,2'-diyl | 3.0 | 75 | Citations (PDF) |
| 243 | Factors Affecting the Strength of N-H.cntdot..cntdot..cntdot.H-Ir Hydrogen Bonds | 15.7 | 249 | Citations (PDF) |
| 244 | Structural and Dynamic Properties of OsH2X2L2 (X = Cl, Br, I; L = PiPr3) Complexes: Interconversion between Remarkable Non-Octahedral Isomers | 15.7 | 50 | Citations (PDF) |
| 245 | Isolable, Unsaturated Ru(0) in Ru(CO)2(PtBu2Me)2: Not Isostructural with Rh(I) in Rh(CO)2(PR3)2+ | 15.7 | 60 | Citations (PDF) |
| 246 | [K([18]crown-6)]+[Mo4(μ4-H)(OCH2tBu)12]−, the First Alkoxidohydrido Cluster of Molybdenum, Evidence for a Rare, if not the First, Example of aμ4-Hydride | 4.9 | 21 | Citations (PDF) |
| 247 | Three- and four-co-ordinate copper(I) complexes: 1:1 and 1:2 1-cyanoguanidine–copper(I) halide adducts | 1.1 | 23 | Citations (PDF) |
| 248 | OsH5(PMe2Ph)3+: Structure, Reactivity, and Its Use as a Catalyst Precursor for Olefin Hydrogenation and Hydroformylation | 4.6 | 79 | Citations (PDF) |
| 249 | RuHX(CO)(PR3)2: Can .nu.CO Be a Probe for the Nature of the Ru-X Bond? | 4.6 | 126 | Citations (PDF) |
| 250 | Distinct structures for ruthenium and osmium hydrido halides: Os(H)3X(PiPr3)2 (X = Cl, Br, I) are nonoctahedral classical trihydrides with exchange coupling | 15.7 | 78 | Citations (PDF) |
| 251 | Why Nickel(II) Binds CO Best in Trigonal Bipyramidal and Square Pyramidal Geometries and Possible Consequences for CO Dehydrogenase | 4.6 | 33 | Citations (PDF) |
| 252 | Why Is .beta.-Me Elimination Only Observed in d0 Early-Transition-Metal Complexes? An Organometallic Hyperconjugation Effect with Consequences for the Termination Step in Ziegler-Natta Catalysis | 3.0 | 42 | Citations (PDF) |
| 253 | Tungsten(6+) Tris(pinacolate): Structure and Comments on the Preference for an Octahedral Geometry Relative to Trigonal Prismatic (D3h) for a d0 Complex in the Presence of Strong .pi.-Donor Ligands | 4.6 | 21 | Citations (PDF) |
| 254 | Tungsten (6+) tris(pinacolate) : structure and comments on the preference for an octahedral geometry relative to trigonal prismatic (D3h) for a d0 complex in the presence of strong .pi.-donor ligands. [Erratum to document cited in CA120:123521] | 4.6 | 0 | Citations (PDF) |
| 255 | Characterization of PtH3(PtBu3)2+ as the First Dihydrogen Complex of d8, Pt(II) | 15.7 | 42 | Citations (PDF) |
| 256 | The Mechanism of Acetylene Cyclotrimerization Catalyzed by the fac-IrP3+ Fragment: The Relationship between Fluxionality and Catalysis | 3.0 | 62 | Citations (PDF) |
| 257 | Are Strong Gold-Gold Interactions Possible in Main Group XnA(AuPR3)m Molecules? | 4.6 | 64 | Citations (PDF) |
| 258 | Synthesis, X‐ray and Electronic Structure of Trinickel Tetradecker Sandwich Complexes {(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>)Ni[μ,η<sup>5</sup>‐(CR<sup>1</sup>)<sub>2</sub>(BR<sup>2</sup>)<sub>2</sub>CR<sup>3</sup>]}<sub>2</sub>Ni | 1.9 | 10 | Citations (PDF) |
| 259 | Modulation of reactivity and stereochemistry of substrate binding by the group X in RuHX(CO)(P-tert-Bu2Me)2 | 4.6 | 70 | Citations (PDF) |
| 260 | Redox-active organometallic Ir complexes containing biphenyl-2,2′-diyl | 2.0 | 45 | Citations (PDF) |
| 261 | Reaction of molecular hydrogen (H2) with chlorohydridoiridium phosphines IrHCl2P2 (P = PPr-iso3 or PBu-tert2Ph): stereoelectronic control of the stability of molecular H2 transition metal complexes | 15.7 | 116 | Citations (PDF) |
| 262 | An extremely low barrier to rotation of dihydrogen in the iridium complex IrClH2(.eta.2-H2)(PiPr3)2 | 15.7 | 28 | Citations (PDF) |
| 263 | Borate anion (B11H14-): a nido cage with no hydrogen...hydrogen interaction | 15.7 | 17 | Citations (PDF) |
| 264 | Neutron structure and inelastic-neutron-scattering and theoretical studies of molybdenum complex Mo(CO)(H2)[(C6D5)2PC2H4P(C6D5)2]2.cntdot.4.5C6D6, a complex with an extremely low barrier to hydrogen rotation. Implications on the reaction coordinate for H-H cleavage to dihydride | 15.7 | 117 | Citations (PDF) |
| 265 | Theoretical study of the structures of electron-deficient d6 ML5 complexes. Importance of a .pi.-donating ligand | 3.0 | 211 | Citations (PDF) |
| 266 | A double ionic mechanism for the Chapman-like rearrangement of imino-ethers to N-alkylmides, in the solid state or in the melt. Theoretical and experimental evidence | 2.0 | 25 | Citations (PDF) |
| 267 | From three- to four-coordination in copper(I) and silver(I) | 4.6 | 99 | Citations (PDF) |
| 268 | Multiple structural variants of LnCuI(.mu.-X)2CuILn (n = 1, 2). Influence of halide on a "soft" potential energy surface | 4.6 | 49 | Citations (PDF) |
| 269 | Metal alkoxides. Models for metal oxides. 18. Structure, bonding and dynamic behavior of bis(.eta.2-ethylene)hexakis(neopentoxy)ditungsten. Studies of the reversible addition of carbon-carbon double bonds to a tungsten-tungsten triple bond | 15.7 | 18 | Citations (PDF) |
| 270 | Structural variants of tetranuclear L4Cu4X4. Influence of L on the coordination mode of copper(I) | 4.6 | 39 | Citations (PDF) |
| 271 | Influence of a cis hydride on a coordinated molecular hydrogen ligand cis hydride, Ab initio calculations | 4.6 | 26 | Citations (PDF) |
| 272 | Theoretical study of oxyhemocyanin active site: A possible insight on the first step of phenol oxidation by tyrosinase | 2.8 | 24 | Citations (PDF) |
| 273 | Molecular graphics investigation of the addition of nucleophiles to (η4-butadiene) M(CO)3 complexes (M = Fe, Co+) | 1.5 | 9 | Citations (PDF) |
| 274 | Synthesis, Structure, and Bonding of [CpCoW2(OCH2tBu)6], and Comments on the Combining Properties of CO and CpCo | 4.9 | 8 | Citations (PDF) |
| 275 | Preparation, x-ray molecular structure, and electronic structure of the first 16-electron ruthenium dihydrogen complexes RuH(H2)X(PCy3)2 | 15.7 | 76 | Citations (PDF) |
| 276 | Understanding reactivity trends by structural and theoretical studies of distortions in ground-state reagents | 3.0 | 32 | Citations (PDF) |
| 277 | An .eta.4-benzene species mediates acetylene cyclotrimerization | 15.7 | 78 | Citations (PDF) |
| 278 | The origin of structural variety of alkyne complexes of d8 metals. An example of structural isomerism | 2.4 | 33 | Citations (PDF) |
| 279 | Preparation, X-ray crystal and electronic structure of the novel raft cluster [NbAuH2{C5H4(SiMe3)}2]3 | 2.0 | 13 | Citations (PDF) |
| 280 | An attractive cis-effect of hydride on neighbor ligands: experimental and theoretical studies on the structure and intramolecular rearrangements of Fe(H)2(.eta.2-H2)(PEtPh2)3 | 15.7 | 228 | Citations (PDF) |
| 281 | Reactivity of the molecular hydrogen complex [IrH4(PMe2Ph)3]BF4 towards olefins. The origin of stereochemical rigidity of M(PR3)3(olefin)2 species | 15.7 | 73 | Citations (PDF) |
| 282 | Conformation of hydrogen molecule on dinuclear complexes: attractive effect of a cis hydride | 4.6 | 15 | Citations (PDF) |
| 283 | Long-range interaction between nonbonded hydrides. Attractive in the case of transition metals? | 15.7 | 20 | Citations (PDF) |
| 284 | Facile olefin hydrogenation with an osmium dihydrogen complex | 3.0 | 37 | Citations (PDF) |
| 285 | The structure of d0 ML6 complexes | 4.6 | 71 | Citations (PDF) |
| 286 | Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis | 15.7 | 42 | Citations (PDF) |
| 287 | Alkyne hydrogenation by a dihydrogen complex: synthesis and structure of an unusual iridium-butyne complex | 15.7 | 23 | Citations (PDF) |
| 288 | A theoretical study of models for X2Y2 Zintl ions | 15.7 | 21 | Citations (PDF) |
| 289 | A novel coordination mode for oxygen: preparation and properties of (NBun4)2[V4O(edt)2Cl8] containing a square planar oxide bridge | 15.7 | 49 | Citations (PDF) |
| 290 | Ligand dependent nature of three possible shapes for a d6 pentacoordinated complex | 2.4 | 29 | Citations (PDF) |
| 291 | Theoretical study of the conformation of cis-bis(carbene) complexes | 3.0 | 5 | Citations (PDF) |
| 292 | Theoretical study of the conformations of cis carbene-acetylene transition metal complexes | 1.5 | 0 | Citations (PDF) |
| 293 | X-Ray and Theoretical Study of Cyclophane-tetracyanoethylene Charge Transfer Complexes | 0.4 | 3 | Citations (PDF) |
| 294 | Wittig versus Corey-Chaykovsky Reaction. Theoretical study of the reactivity of phosphonium methylide and sulfonium methylide with formaldehyde | 15.7 | 152 | Citations (PDF) |
| 295 | Theoretical analysis of the addition of nucleophiles to (.eta.4-diene)MLn complexes | 3.0 | 27 | Citations (PDF) |
| 296 | Thermochromic effect in distibines. The role of conjugation | 3.0 | 26 | Citations (PDF) |
| 297 | Valence bond analysis of hypervalent sulphur compounds | 2.0 | 9 | Citations (PDF) |
| 298 | Deviation from the ideal octahedral field vs. alkyl distortion in d0 metal-alkyl complexes: a MO study | 3.0 | 67 | Citations (PDF) |
| 299 | Theoretical study of the conformation of cis carbene-olefin-transition metal complexes: back-donation vs. ligand-ligand interaction | 15.7 | 32 | Citations (PDF) |
| 300 | Interaction between d6 ML5 metal fragments and hydrogen: .eta.2-H2 vs. dihydride structure | 15.7 | 68 | Citations (PDF) |
| 301 | An ab initio SCF + CI study of the SH3 and SF3 radicals | 2.8 | 16 | Citations (PDF) |
| 302 | Theoretical analysis of radical reactions: on the anomalous behavior of methyl toward fluoro-substituted olefins | 2.9 | 29 | Citations (PDF) |
| 303 | Factors favoring an M...H-C interaction in metal-methyl complexes. An MO analysis | 15.7 | 104 | Citations (PDF) |
| 304 | Theoretical analysis of bonding in monomeric and polymeric C5H5M compounds | 3.0 | 66 | Citations (PDF) |
| 305 | Theoretical study of the reactivity of phosphonium and sulfonium ylides with carbonyl groups | 15.7 | 21 | Citations (PDF) |
| 306 | Electronic switching of ring orientation in cyclopentadienyl-bridged polymers | 4.6 | 9 | Citations (PDF) |
| 307 | A theoretical study of the formation and reactivity of substituted cyclohexadienyliron complexes. The structures and reactivities of tricarbonyl(2-methoxycyclohexadienyl)iron cation and tricarbonyl(1-methyl-4-methoxycyclohexadienyl)iron cation | 3.0 | 34 | Citations (PDF) |
| 308 | A molecular orbital analysis of the regioselectivity of nucleophilic addition to .eta.3-allyl complexes and the conformation of the .eta.3-allyl ligand in L3(CO)2(.eta.3-C3H5)Mo(II) complexes | 3.0 | 141 | Citations (PDF) |
| 309 | Reduction of ketones by sodium borohydride in the absence of protic solvents. Inter versus intramolecular mechanism | 1.5 | 21 | Citations (PDF) |
| 310 | Structure and stability of one-dimensional (MX2)n polymers. A band structure analysis | 4.6 | 8 | Citations (PDF) |
| 311 | 6-Methyl-6-boraspiro[2.5]octa-4,7-diene, a boron analog of the phenonium ion | 3.8 | 10 | Citations (PDF) |
| 312 | Polymeric one-dimensional [CoXL2]n vs. dimeric [CoXL2]2. Theoretical analysis of the factors favoring each form | 4.6 | 10 | Citations (PDF) |
| 313 | Five-coordinate bent metallocenes. Structure and dynamics of bis(.eta.-cyclopentadienyl)chloro(N,N-dialkyldithiocarbamato)zirconium(IV) complexes | 4.6 | 24 | Citations (PDF) |
| 314 | Theoretical study of borohydride addition to formaldehyde. A one-step, nonsynchronous transition state | 3.8 | 33 | Citations (PDF) |
| 315 | Synthesis and properties of [(.eta.-C5H5)Re(NO)(PPh3)(:CHC6H5)]+PF6-: a benzylidene complex that is formed by a stereospecific .alpha.-hydride abstraction, exists as two geometric isomers, and undergoes stereospecific nucleophilic attack | 15.7 | 79 | Citations (PDF) |
| 316 | On coupling carbenes and carbynes | 15.7 | 46 | Citations (PDF) |
| 317 | Electronic origin of the thermochromic effect in 2,2',5,5'-tetramethylbistibole | 15.7 | 52 | Citations (PDF) |
| 318 | Theoretical studies of SN2 transition states, the alpha effect | 1.5 | 28 | Citations (PDF) |
| 319 | Transition-metal complexed olefins: how their reactivity toward a nucleophile relates to their electronic structure | 15.7 | 261 | Citations (PDF) |
| 320 | Some geometrical and electronic features of the intermediate stages of olefin metathesis | 15.7 | 90 | Citations (PDF) |
| 321 | Theoretical study of regioselectivity in nucleophilic addition to unsymmetrical cyclic anhydrides. Intrinsic reactivity and influence of the cation | 1.7 | 14 | Citations (PDF) |
| 322 | Hypothetical strain-free oligoradicals | 7.5 | 13 | Citations (PDF) |
| 323 | Activation of a coordinated olefin toward nucleophilic attack | 15.7 | 90 | Citations (PDF) |
| 324 | Potential Energy Surface of BH<sub>4</sub><sup>−</sup> and Molecular Deformations Induced by an External Cation | 2.1 | 4 | Citations (PDF) |
| 325 | Electronic control of the stereochemistry of electrophilic and nucleophilic attack on double bonds in 6-membered rings | 2.2 | 24 | Citations (PDF) |
| 326 | La regle d'alder generalisee | 2.2 | 15 | Citations (PDF) |
| 327 | Nucleophilic Addition to a Triple Bond; Preliminaryab initio study | 1.8 | 43 | Citations (PDF) |
| 328 | Regio- and stereoselectivity of chiral binaphthyl reductive aminoalkylation. Rotational conformation and electron distribution of alkali-metal biarylides | 15.7 | 13 | Citations (PDF) |
| 329 | Simple prediction of cycloaddition orientation Iâdiels-alder reactions | 2.2 | 106 | Citations (PDF) |
| 330 | Etude perturbationelle de la reactivite electrophile des carbonyles et fonctions analogues. Influence des substituants et de la complexation | 1.5 | 17 | Citations (PDF) |
| 331 | Influence des substituants alkyles sur la force acide ou basique des alcools et des amines | 2.2 | 21 | Citations (PDF) |
| 332 | Lone pairs in organic molecules: Energetic and orientational non-equivalence | 2.2 | 108 | Citations (PDF) |
| 333 | Superjacent orbital control. Interpretation of the anomeric effect | 15.7 | 188 | Citations (PDF) |
| 334 | Orbital factors and asymmetric induction | 15.7 | 115 | Citations (PDF) |
| 335 | 35Cl pure quadrupole resonance in acetylated glycopyranosyl chlorides. Relation between chlorine nuclear quadrupole coupling constant and molecular conformation | 3.0 | 28 | Citations (PDF) |
| 336 | Reduction 1,2 ou 1,4 de carbonyles conjugues par les hydrures. Une tentative d'explication. | 1.5 | 39 | Citations (PDF) |
| 337 | Simple prediction of regiospecificity in Diels–Alder reactions | 0.9 | 36 | Citations (PDF) |
| 338 | Une explication de la regle d'alder | 1.5 | 14 | Citations (PDF) |
