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Graph Theoretical Approaches to Chemical Reactivity : Understanding Chemical Reactivity - Danail D. Bonchev

Graph Theoretical Approaches to Chemical Reactivity

Understanding Chemical Reactivity

By: Danail D. Bonchev (Editor), O.G. Mekenyan (Editor)

Hardcover

Published: 30th June 1994
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The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.

Introduction to Graph Theory
The Interplay between Graph Theory and Molecular Orbital Theory
Topological Control of Molecular Orbital Theory: a Comparison of mu2-Scaled Hnckel Theory and Restricted Hartree-Fock Theory for Boranes and Carboranes
Polyhedral Dynamics
Reaction Graphs
Discrete Representations of Three-Dimensional Molecular Bodies and their Shape Changes in Chemical Reactions
The Invariance of Molecular Topology in Chemical Reactions
Topological Indices and Chemical Reactivity
Graph-Theoretical Models of Complex Reaction Mechanisms and their Elementary Steps
Index
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9780792328377
ISBN-10: 079232837X
Series: Understanding Chemical Reactivity
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 283
Published: 30th June 1994
Publisher: Springer
Country of Publication: NL
Dimensions (cm): 24.4 x 17.0  x 2.54
Weight (kg): 1.32