© 1991

Theoretical and Computational Models for Organic Chemistry

  • Sebastião J. Formosinho
  • Imre G. Csizmadia
  • Luís G. Arnaut

Part of the NATO ASI Series book series (ASIC, volume 339)

Table of contents

  1. Front Matter
    Pages i-xviii
  2. I. G. Csizmadia
    Pages 1-3
  3. H. Bernhard Schlegel, Michael J. Frisch
    Pages 5-33
  4. Jean-Louis Rivail, Daniel Rinaldi, Manuel F. Ruiz-Lopez
    Pages 79-92
  5. Gustavo A. Arteca, Paul G Mezey
    Pages 111-124
  6. N. L. Allinger
    Pages 125-135
  7. Gerald M. Maggiora, S. Lakshmi Narasimhan, Cindy A. Granatir, James R. Blinn, Joseph B. Moon
    Pages 137-158
  8. Noam Agmon
    Pages 315-334
  9. Cleanthes A. Nicolaides, Petros Valtazanos
    Pages 355-373
  10. Feliu Maseras, Miquel Duran, Agusti Lledos, Juan Bertran
    Pages 375-396
  11. G. A. Arteca, A. Bottoni, M. Duran, R. Fausto, M. R. Peterson, H. D. Thomas
    Pages 411-428

About this book


The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the Theoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.


Cycloaddition Protein aldehyde atom metals organic chemistry oxygen stability structure water

Editors and affiliations

  • Sebastião J. Formosinho
    • 1
  • Imre G. Csizmadia
    • 2
  • Luís G. Arnaut
    • 1
  1. 1.Department of ChemistryUniversity of CoimbraCoimbraPortugal
  2. 2.Department of ChemistryUniversity of TorontoTorontoCanada

Bibliographic information

  • Book Title Theoretical and Computational Models for Organic Chemistry
  • Editors S.J. Formosinho
    Imre G. Csizmadia
    Luìs G. Arnaut
  • Series Title NATO ASI Series
  • DOI
  • Copyright Information Kluwer Academic Publishers 1991
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Hardcover ISBN 978-0-7923-1314-4
  • Softcover ISBN 978-94-010-5589-5
  • eBook ISBN 978-94-011-3584-9
  • Series ISSN 1389-2185
  • Edition Number 1
  • Number of Pages XVIII, 434
  • Number of Illustrations 0 b/w illustrations, 0 illustrations in colour
  • Topics Physical Chemistry
  • Buy this book on publisher's site


'The book is meticulously produced....This book will be extremely useful to specialists as well as new entrants into the field of modern computational chemistry. Every institution having sophisticated computer facilities, wherein theoretical chemistry is zealously practised, should possess a copy of this book.'
Bulletin of Electrochemistry 8:2 1992