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Introduction to Theoretical Organic Chemistry and Molecular Modelling


By: WB Smith

John Wiley & Sons

Hardback | Dec 1996 | #88879 | ISBN: 0471186430
Availability: Usually dispatched within 5 days Details
NHBS Price: £106.00 $130/€119 approx

About this book

Introduction to Theoretical Organic Chemistry provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.


The Hydrogen Atom and the Hydrogen Molecule. Huckel Molecular Orbital Theory. The PMO Method. Aromaticity, Antiaromaticity and Resonance. Chemical Reactivity via Huckel Theory. Pericyclic Reactions, Orbital Symmetry, PMO and Frontier MO Theories. Improvements on the Huckel Theory. Molecular Modelling--Molecular Mechanics. Molecular Modeling--Semiemprirical Methods. Molecular Modelling--AB initio Methods and Density Functional Theory. Molecular Modelling--NMR Spectroscopy and Moelcular Structure.

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