New Theoretical Concepts for Understanding Organic Reactions

New Theoretical Concepts for Understanding Organic Reactions

Paperback(Softcover reprint of the original 1st ed. 1989)

$249.99
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Product Details

ISBN-13: 9789401075398
Publisher: Springer Netherlands
Publication date: 10/21/2011
Series: Nato Science Series C: , #267
Edition description: Softcover reprint of the original 1st ed. 1989
Pages: 392
Product dimensions: 6.10(w) x 9.25(h) x 0.03(d)

Table of Contents

Multidimensional theoretical stereochemistry and conformational potential energy surface topology.- Some practical suggestions for optimizing geometries and locating transition states.- Reaction topology and quantum chemical molecular design on potential energy surfaces.- Topology of molecular shape and chirality.- Adiabatic and diabatic surfaces in the treatment of chemical reactivity. I. Theory.- Adiabatic and diabatic surfaces in the treatment of chemical reactivity. II. An illustrative application to the Diels Alder reaction.- A qualitative valence bond model for organic reactions.- Solvent effects on potential energy surfaces and chemical kinetics.- Modifications of potential energy surfaces by solvation and catalysis.- Computational tests of potential energy surfaces from dynamical properties.- Dynamical formulation of transition state theory: variational transition states and semiclassical tunneling.- Theoretical models for reaction dynamics in polyatomic molecular systems.- Practical applications of new theoretical concepts in organic chemistry.

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