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Metal-Ligand Interactions - Structure and Reactivity emphasizes the experimental determination of structure and dynamics, supported by the theoretical and computational approaches needed to establish the concepts and guide the experiments.
Leading experts present masterly surveys of: clusters, inorganic complexes, surfaces, catalysis, ab initio theory, density functional theory,semiempirical methods, and dynamics. Besides the presentations of the fields of study themselves, the papers also bring out those aspects that impinge on, or could benefit from, progress in other disciplines. Refined in the fire of an interactive and stimulating conference, the papers presented here represent the state of the art of current research.
List of contents
Preface.- List of Contributors.- Density Functional Modeling of Ligand-Metal Interactions and EnzymaticActivities in Metalloenzymes Peptide Bond Cleavage by Carboxypeptidase A.- Guided-Ion Beam Studies of Ionic Transition Metal Clusters and Complexes.- Influence of Silys Ligands on the Reactivity of Heterobimetallic Complexes: Insertion and Migration Reactions.- Compounds of Post-Transition Elements of Group 12-14 Containing Fe(CO)4 and Related Iron Carbonyl Ligands.- Ligand-Metal Surface Interactions: Synthesis, Structure and Reactivity.- 2,2' Bipyrimidine: A Useful Tool in Designing Polynuclear Complexes of Controlled Nuclearity.- Influence of Particle Size on Metallic and Bimetallic Supported Catalysts: Hydrogenolysis of Hydrocarbons and Selective Hydrogenation of Nitro-Groups.- Quantum Mechanical Ab Initio Investigation of Metal-Ligand Interactions in Transition-Metal Carbonyl Complexes.- Clean and Modified Oxide Surfaces: Structure and Dynamics of Adsorbed Molecules.- Site and Size Effects on the Binding Energy of CO on Palladium Clusters A Density Functional Treatment.- Progress Towards a Molecular Surface Science: Dative Interactions in Chemistry at Metal Centres as Revealed by Spectroscopic, Kinetic and Dynamical Studies.- Theoretical Dynamical Studies of Metal Clusters and Clusters-Ligand Systems.- The Role of Interelectronic Interaction in Transition Metal Oxide Catalysts.- Coordinatively Unsaturated Pt and Pt-Re Clusters as Models for Surfaces and Bimetallic Catalysts.- Molecular Adsorption of Diazirine on Palladium (110) Clusters Models using the LCGTO-MCP-LSD Method.- Metal-Ligand Interactions in Gas Phase and in Solution. The Density Functional Point of View.- Ab Initio Calculations of Electronic Surface States of Transition Metal Oxides and of theSuperexchange Coupling in Oxo-Bridged Transition Metal Complexes.- Intermediate Neglect of Differential Overlap Calculations on the Electronic Spectra of Transition Metal Complexes.- List of Participants.
Summary
Proceedings of the NATO Advanced Study Institute, Cetraro, Italy, September 4-16, 1994
