Graph Theoretical Approaches to Chemical Reactivity (Understanding Chemical Reactivity)

D.Bonchev, Danail

ISBN 10: 9401045267 / ISBN 13: 9789401045261

Published by Springer, 2012

About this Item

reprint edition. 296 pages. 9.45x6.30x0.68 inches. In Stock.

Seller Inventory # x-9401045267

Bibliographic Details

• Title: Graph Theoretical Approaches to Chemical Reactivity (Understanding Chemical Reactivity)
• Publisher: Springer
• Publication Date: 2012
• Language: English
• ISBN 10: 9401045267
• ISBN 13: 9789401045261
• Binding: Paperback
• Condition: Brand New
• Weight: 0.48 kilograms

About this title

Synopsis

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.