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πŸ“

New Theoretical Concepts for Understanding Organic Reactions

✍ Scribed by I. G. Csizmadia (auth.), J. BeltrÑn, I. G. Csizmadia (eds.)


Publisher
Springer Netherlands
Year
1989
Tongue
English
Leaves
402
Series
NATO ASI Series 267
Edition
1
Category
Library

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✦ Synopsis


People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REACΒ­ TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of maΒ­ terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.

✦ Table of Contents


Front Matter....Pages i-xxi
Multidimensional Theoretical Stereochemistry and Conformational Potential Energy Surface Topology....Pages 1-31
Some Practical Suggestions for Optimizing Geometries and Locating Transition States....Pages 33-53
Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces....Pages 55-76
Topology of Molecular Shape and Chirality....Pages 77-99
Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity I Theory....Pages 101-146
Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity II an Illustrative Application to the Diels Alder Reaction....Pages 147-163
A Qualitative Valence Bond Model for Organic Reactions....Pages 165-217
Solvent Effects on Potential Energy Surfaces and Chemical Kinetics....Pages 219-229
Modifications of Potential Energy Surfaces by Solvation and Catalysis....Pages 231-255
Computational Tests of Potential Energy Surfaces from Dynamical Properties....Pages 257-289
Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling....Pages 291-346
Theoretical Models for Reaction Dynamics in Polyatomic Molecular Systems....Pages 347-372
Practical Applications of New Theoretical Concepts in Organic Chemistry....Pages 373-385
Back Matter....Pages 387-391

✦ Subjects


Physical Chemistry


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