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New Theoretical Concepts for Understanding Organic Reactions

  • Book
  • © 1989

Overview

Editors:
  1. J. Beltrán

    1. Department of Chemistry, Universitat Autònoma de Barcelona, Spain

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    You can also search for this editor in PubMed   Google Scholar

  2. I. G. Csizmadia

    1. Department of Chemistry, University of Toronto, Canada

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Nato Science Series C: (ASIC, volume 267)

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Table of contents (13 chapters)

  1. Front Matter

    Pages i-xxi
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  2. Multidimensional Theoretical Stereochemistry and Conformational Potential Energy Surface Topology

    • I. G. Csizmadia
    Pages 1-31

  3. Some Practical Suggestions for Optimizing Geometries and Locating Transition States

    • H. Bernhard Schlege
    Pages 33-53

  4. Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

    • Paul G. Mezey
    Pages 55-76

  5. Topology of Molecular Shape and Chirality

    • Paul G. Mezey
    Pages 77-99

  6. Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity I Theory

    • Michael A. Robb, Fernando Bernardi
    Pages 101-146

  7. Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity II an Illustrative Application to the Diels Alder Reaction

    • Fernando Bernardi, Massimo Olivucci, Michael A. Robb
    Pages 147-163

  8. A Qualitative Valence Bond Model for Organic Reactions

    • Sason S. Shaik
    Pages 165-217

  9. Solvent Effects on Potential Energy Surfaces and Chemical Kinetics

    • J. L. Rivail
    Pages 219-229

  10. Modifications of Potential Energy Surfaces by Solvation and Catalysis

    • J. Bertrán
    Pages 231-255

  11. Computational Tests of Potential Energy Surfaces from Dynamical Properties

    • F. A. Gianturco
    Pages 257-289

  12. Dynamical Formulation of Transition State Theory: Variational Transition States and Semiclassical Tunneling

    • Susan C. Tucker, Donald G. Truhlar
    Pages 291-346

  13. Theoretical Models for Reaction Dynamics in Polyatomic Molecular Systems

    • William H. Miller
    Pages 347-372

  14. Practical Applications of New Theoretical Concepts in Organic Chemistry

    • A. Bottoni, M. Duran, J. M. Lluch, M. R. Peterson
    Pages 373-385

  15. Back Matter

    Pages 387-391
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Keywords

About this book

People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC­ TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma­ terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.

Editors and Affiliations

  • Department of Chemistry, Universitat Autònoma de Barcelona, Spain

    J. Beltrán

  • Department of Chemistry, University of Toronto, Canada

    I. G. Csizmadia

Bibliographic Information

  • Book Title: New Theoretical Concepts for Understanding Organic Reactions

  • Editors: J. Beltrán, I. G. Csizmadia

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-2313-3

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Kluwer Academic Publishers 1989

  • Hardcover ISBN: 978-0-7923-0151-6Published: 31 March 1989

  • Softcover ISBN: 978-94-010-7539-8Published: 21 October 2011

  • eBook ISBN: 978-94-009-2313-3Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: XXII, 392

  • Topics: Physical Chemistry

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