Metal-Ligand interactions in chemistry, physics and biology : [Proceedings of the NATO Advanced Study Institute on Metal-Ligand Interactions in Chemistry, Physics and Biology, Ketrara (CS), Italy, 1-12 September 1998

The book collects a series of interdisciplinary experiments and theoretical studies on the metal-ligand interactions. It is both a review of the state of the art in the field and a guide to possible developments in the second millennium. Applications range from inorganic chemistry to surface science, metal enzymes, catalysis, and cluster sciences. The most recent methods are described, focusing attention on the common aspects of metal-ligand interactions that govern phenomena in different areas of chemistry, physics and biology. Front Matter....Pages i-xvi The use of the Electron-Nucleus Hyperfine Interaction for Solution Structure Determination....Pages 1-17 Modern Computational Approaches to Modeling Polynuclear Transition Metal Complexes....Pages 19-47 Metal-Support Interaction In Catalysis....Pages 49-71 Structure and Bonding of M(CO) 3 (H 2 O), M(CO) 5 (NH 3 ), and M(CO) 5 (PH 3 ) (M = Cr, Mo, W) 1 ....Pages 73-89 Molecules on Clean and Modified Oxide Surfaces....Pages 91-128 Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach....Pages 129-154 Spectroscopic and Electrochemical Studies of Coordination of Organic Molecules to Gold Single Crystal Surfaces....Pages 155-181 Ionic Adsorption and Co-Adsorption at Single Crystal Electrodes....Pages 183-206 Potential Energy Surfaces of Metal-Ligand Interactions Obtained using Density Functional Theory....Pages 207-226 Band Theory: From Concepts to the LAPW Method....Pages 227-238 Structures, Energetics, and Reactivity of Metal Clusters and Metal-Ligand Species in the Gas Phase....Pages 239-294 Theoretical Investigations of Silver Clusters and Silver-Ligand Systems....Pages 295-324 AB Initio Investigations of Chemical Reactions Influenced by Transition Metal Catalysts....Pages 325-337 Concepts In Double Groups — Do We Really Understand Them for Practical Applications?....Pages 339-352 Fractal Power Spectrum at Catalytic Oxidation of HCOOH over Supported Pd Catalyst....Pages 353-369 Reactions of Mo Atoms and Cations with NO: A Density Functional Study....Pages 371-382 In Situ Mössbauer Study of Mixed-Valency Catalysts for Methanol Oxidation....Pages 383-392 Gas Separation by Adsorption : Molecular Simulation of Adsorption Properties of Zeolitic materials....Pages 393-415 Electronic Structure of Vanadia Systems: Systematic Theoretical Studies....Pages 417-438 Back Matter....Pages 439-452 NMR spectroscopy is the only technique capable of determining the three-dimensional structures of macromolecules in solution at atomic resolution [1,2]. Proceedings of the NATO Advanced Study Institute, held in Cetraro (CS) Italy, from 1-12 September 1998