Chapter 1. General and Theoretical Aspects

  1. Professor Saul Patai2,
  2. Zvi Rappoport2 and
  3. Charles Stirling3
  1. A. Gavezzotti

Published Online: 3 JUL 2006

DOI: 10.1002/0470034386.ch1

Sulphones and Sulphoxides (1988)

Sulphones and Sulphoxides (1988)

How to Cite

Gavezzotti, A. (1988) General and Theoretical Aspects, in Sulphones and Sulphoxides (1988) (eds S. Patai, Z. Rappoport and C. Stirling), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/0470034386.ch1

Editor Information

  1. 2

    The Hebrew University, Jerusalem, Israel

  2. 3

    University College, Bangor, USA

Author Information

  1. Dipartimento di Chimica Fisica ed Elettrochimica e Centro CNR, Università di Milano, Milan, Italy

Publication History

  1. Published Online: 3 JUL 2006
  2. Published Print: 30 APR 1988

Book Series:

  1. PATAI'S Chemistry of Functional Groups

Book Series Editors:

  1. Professor Saul Patai

Series Editor Information

  1. The Hebrew University, Jerusalem, Israel

ISBN Information

Print ISBN: 9780471915881

Online ISBN: 9780470034385



  • qualitative molecular orbital theory;
  • basic orbitals - atomic orbitals (AO) and fragment orbitals (FO);
  • simple sulphur compound molecular orbitals;
  • molecular orbital analysis;
  • sulphoxide valence MO treatment;
  • pseudopotential methods;
  • sulphoxide planarization barriers;
  • sulphoxide and sulphone group steric parameters;
  • molecular surface and ring surface


This chapter contains sections titled:

  • Qualitative Molecular Orbital Theory

  • The Molecular Orbitals of Simple Sulphur Compounds

  • Analysis of Molecular Orbital Results

  • Valence MO Treatment of Sulphoxide and Sulphone Compounds

  • Steric Parameters for Sulphoxide and Sulphone Groups

  • Acknowledgement

  • References