Organometallic Bonding and Reactivity: Fundamental Studies

ISBN-13: 9783540642534 / Angielski / Twarda / 1999 / 195 str.

J. M. Brown; P. Hofmann; J. M. Brown

Opis

This volume addresses theoretical and experimental methodologies applicable to the structure and reactivity of organometallic compounds. The principles of ab initio and density functional theory, as well as integrated force field-quantum chemistry approaches are outlined.

Spis treści

Gas-Phase Organometallic Chemistry.- Static and Dynamic Structures of Organometallic Molecules and Crystals.- Theoretical Treatment of Organometallic Reaction Mechanisms and Catalysis.- A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry.- Hybrid Quantum Mechanics/Molecular Mechanics Methods in Transition Metal Chemistry.

Blurb

The making and breaking of carbon-metal bonds is fundamental to all the processes of organometallic chemistry and metal mediated homogeneous or heterogeneous catalysis. The ever expanding scope of highly specific stoichiometric and catalytic transformations or organic substrates involving metals requires a thorough physical and theoretical understanding of fundamental principles of organometallic structure and reactivity. Diffraction experiments form the basis of tailoring the molecular architecture of organometallic compounds for specific functions. Mass spectrometric techniques possess the power to provide direct information on the energetics of transient species generated in the gas-phase. Computational chemistry with ab initio or density functional methods make a reliable numerical assessment of structures and (relative) energies increasingly feasible. Embedding methods, combining quantum chemistry with force field of semiempirical MO treatments, quantum dynamic studies and the computational modelling of solvent effects extend the utility of the basic methods. This volume in the series Topics in Organometallic Chemistry presents a survey by renowned experts of important experimental and theoretical developments to elucidate basic aspects of bonding, energetics, reaction mechanisms, molecular geometries and solid-state structures of organometallic compounds. Written by authors with frontier research expertise in their fields, both experimental and quantum chemical techniques, methodologies, results and interpretations are detailed in a manner suitable for the non-specialist, who seeks state-of-the-art information in the respective field.