Introduction to Theoretical Organic Chemistry and Molecular Modelling

"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.Theoretische Chemie: Ihre Bedeutung fur das Verstandnis chemischer Bindung und Reaktivitat ist unbestritten, Studenten der unteren Semester und Praktiker der organischen Chemie lassen sich jedoch oft von Operatoren, Formeln, Parametern und Variablen abschrecken. Jetzt gibt es speziell fur diese Zielgruppe eine anwendungsorientierte Einfuhrung in die Quantenchemie. Der Schwerpunkt liegt nicht auf mathematisch-physikalisch exakten Ableitungen - daher sind auch nur geringe Vorkenntnisse erforderlich. Es wird vielmehr gezeigt, welche Probleme der organischen Chemie sich auf welchem theoretischen Niveau behandeln lassen - und welches der Vielzahl verfugbarer Computerprogramme man am besten verwenden soll. Ein- und Ausgabebeschreibungen fur die populare Software und viele kommentierte Ubungen erleichtern den Einstieg. Ein Konzept, auf das organische Chemiker schon lange warten und das auch in der Ausbildung Anklang finden wird. The Hydrogen Atom and the Hydrogen Molecule.

Hückel Molecular Orbital Theory.

The PMO Method.

Aromaticity, Antiaromaticity and Resonance.

Chemical Reactivity via Hückel Theory.

Pericyclic Reactions, Orbital Symmetry, PMO and Frontier MO Theories.

Improvements on the Hückel 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. Aus dem Inhalt:
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 Modelling-Semiemprirical Methods/
Molecular Modelling-AB initio Methods and Density Functional Theory/
Molecular Modelling-NMR Spectroscopy and Molecular Structure

William B. Smith is the author of Introduction to Theoretical Organic Chemistry and Molecular Modelling, published by Wiley. Introduction to Theoretical Organic Chemistry and Molecular Modeling William B. Smith Introduction to Theoretical Organic Chemistry and Molecular Modeling was written by an organic chemist with the needs of practicing organic chemists and students of organic chemistry in mind. Many organic chemists possess a minimal mathematical background or knowledge of theoretical chemistry. At the same time, if they are to stay current, they need to acquire a solid understanding of quantum chemistry as it applies to problems in organic chemistry. The author uses Hückel molecular orbital theory as a pedagogical means to explain modern theoretical methods and introduce more advanced techniques. The mathematics needed is developed with only a minimal background from earlier course work, and the book includes numerous worked examples and exercises. Both students and practicing organic chemists will profit from the discussion of currently available computational software. The scope and limitations of each program are outlined, and specific examples of input and output for several of the most popular software packages are provided. Also available Reviews in Computational Chemistry K. Lipkowitz and D. Boyd (eds.) Hardcover (ISSN 1069-3599)