Molecular Orbital Calculations Using Chemical Graph Theory

Jerry R. Dias

ISBN 10: 354056134X / ISBN 13: 9783540561347

Published by Springer, Springer Vieweg Mai 1993, 1993

About this Item

This item is printed on demand - Print on Demand Titel. Neuware -This book is directed not only toward organic chemists at the senior undergraduate level but also to practicing researchers. Dias provides them with conceptual tools to solve Hückel molecular orbital (HMO) parameters. Numerous HMO examples of conjugated systems (polyenes, heterocycles and organometallic compounds) are presented.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 132 pp. Englisch.

Seller Inventory # 9783540561347

Bibliographic Details

• Title: Molecular Orbital Calculations Using Chemical Graph Theory
• Publisher: Springer, Springer Vieweg Mai 1993
• Publication Date: 1993
• Language: English
• ISBN 10: 354056134X
• ISBN 13: 9783540561347
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 235W x 155H x 8D millimeters 235 millimeters width by 155 millimeters height by 8 millimeters depth
• Weight: 213 grams

About this title

Synopsis

Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive at answers quickly without the aid of a group theory or a computer program of which the experimentalist has no understanding. The merging of mathematical graph theory with chemical theory is the formalization of what most chemists do in a more or less intuitive mode. Chemists currently use graphical images to embody chemical information in compact form which can be transformed into algebraical sets. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.

Synopsis

This text is directed toward senior undergraduate and beginning graduate students as well as practicing chemists. It provides conceptual tools for understanding chemical phenomena with HMO theory. The author demonstrates that one can use graph theory to streamline HMO calculations without the aid of group theory or computer programmes. The merging of graph theory and chemical theory is intuitive to chemists. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations. The author provides practical applications on numerous HMO energy levels (eigenvalues) and corresponding wave functions (eigenvectors).