Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
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量子化学：过渡金属和配位化学的挑战
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
A. Veillard
中科院分区：
文献类型：
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作者：
A. Veillard
过渡金属配合物和簇的结构和反应性的准确研究。- 原子和分子相关性对过渡金属化合物中键合的重要性。- 通过赝势方法研究过渡金属原子和硅藻的电子结构。- 双原子和小型过渡金属聚集体中键合的光谱表征。- 根据 MRD-CI 的 SchH、tih 和 VH 的低位电子态计算。- 过渡金属元素的能量调整赝电势。- 铜配合物的光谱研究。- 钪原子与双原子基团相互作用。- 过渡金属三聚体中键合的性质。- 使用有效核心电势的过渡金属配合物的电子结构和反应。- 过渡金属配合物的基态和电离态的相关效应。- α-键合分析， Cr(Co)6 中的 β-（背）键合和协同效应。 Hartree-Fock 和 X 的比较？金属-钴键合结果。- LCGTO-X 的应用？过渡金属羰基的方法。- Hartree-Fock-Slater 过渡态方法的定量结果和定性分析。- X？过渡金属卤化物的电子结构：配体场多重态的计算。-配位和有机金属化合物的互补球形电子密度模型。-过渡金属配合物中键合性能的理论分析。配体取代效应。- 势能面拓扑：MO 和 VB 方法的互补性。- 应用 mo 理论：有机金属结构和反应性问题。- 有机金属化学中的 CO 活化和反应性：理论研究。- D 缺电子烷基过渡金属配合物中 C-H 键的结构扭曲和活化。- 立体化学和金属配体第 VIII 族低价过渡金属配合物的相互作用。从头开始的 MO 和能量分解分析研究。- 通过磷络合稳定磷亚膦和磷烯。理论和光电子研究。- 具有不寻常几何形状的茂金属的分子轨道计算。- 羰基和烯烃插入反应的过渡态。- 有机金属光化学的理论方面。- 金属卟啉的电子结构：从头算 CI 计算。- 多种金属-金属和金属-碳键。- 铁磁耦合多金属系统的设计：走向分子铁磁体。- M4X4 团簇的光谱和磁性研究：局域或巡回电子？- 从离散分子到扩展结构：固态的化学和理论方法。- 团簇-表面类比：新进展。- H 和 CO 与小 Pd 团簇相互作用的团簇模型计算。- 催化活性的理论研究乙炔氢化反应中的钯。-小铂簇连续氢化的理论研究。-参与者。
Accurate Studies on the Structure and Reactivity of Transition Metal Complexes and Clusters.- The Importance of Atomic and Molecular Correlation on the Bonding in Transition Metal Compounds.- The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches.- Spectroscopic Characterization of Bonding in Diatomics and Small Transition Metal Aggregates.- Low-Lying Electronic States of ScH, tih and VH According to MRD-CI Calculations.- Energy-Adjusted Pseudopotentials For Transition-Metal Elements.- Spectroscopic Studies of Copper Complexes.- Scandium atom Interacting with Diatomic Groups.- The Nature of the Bonding in the Transition Metal Trimers.- Electronic Structure and Reactions of Transition Metal Complexes Using Effective Core Potentials.- Correlation Effects in the Ground and Ionized States of Transition Metal Complexes.- Analysis of ?-Bonding, ?-(Back) Bonding and the Synergic Effect in Cr(Co)6. Comparison of Hartree-Fock and X? Results for Metal-Co Bonding.- Applications of the LCGTO-X? Method to Transition Metal Carbonyls.- Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition State Method.- X? Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States.- Complementary Spherical Electron Density Model for Coordination and Organometallic Compounds.- Theoretical Analysis of Bonding Properties in Transition Metal Complexes. Ligand Substitution Effects.- Topology of Potential Energy Surfaces: The Complementarity of MO and VB Approaches.- Applied mo Theory: Organometallic Structure and Reactivity Problems.- CO Activation and Reactivity in Organometallic Chemistry: Theoretical Studies.- Structural Distortions and Activation of A C-H Bond in D Electron Deficient Alkyl Transition Metal Complexes.- Stereochemistry and Metal-Ligand Interaction of Group VIII Low-Valent Transition Metal Complexes. An Ab Initio MO and Energy Decomposition Analysis Study.- Stabilization of Phosphinidene and Phosphirene by Complexation on Phosphorus. Theoretical and Photo-Electron Studies.- Molecular Orbital Calculations on Metallocenes with Unusual Geometries.- Transition State for Carbonyl and Olefin Insertion Reactions.- Theoretical Aspects of the Photochemistry of Organo-Metallics.- Electronic Structure of Metalloporphyrins: Ab Initio CI Calculations.- Multiple Metal-Metal and Metal-Carbon Bonds.- Design of Ferromagnetically Coupled Polymetallic Systems: Toward the Molecular Ferromagnets.- A Spectroscopic and Magnetic Investigation of M4X4 Clusters: Localized or Itinerant Electrons?.- Moving from Discrete Molecules to Extended Structures: A Chemical and Theoretical Approach to the Solid State.- Cluster-Surface Analogy: New Developments.- Cluster Model Calculations of the Interaction of H and CO with Small Pd Clusters.- Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene.- Theoretical Study of the Successive Hydrogenation of Small Platinum Clusters.- Participants.