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Valence Bond Diagrams and Chemical Reactivity

  1. Sason Shaik,
  2. Avital Shurki

Article first published online: 24 FEB 1999

DOI: 10.1002/(SICI)1521-3773(19990301)38:5<586::AID-ANIE586>3.0.CO;2-T

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 38, Issue 5, pages 586–625, March 1, 1999

Additional Information

How to Cite

Shaik, S. and Shurki, A. (1999), Valence Bond Diagrams and Chemical Reactivity. Angew. Chem. Int. Ed., 38: 586–625. doi: 10.1002/(SICI)1521-3773(19990301)38:5<586::AID-ANIE586>3.0.CO;2-T

Author Information

  1. Department of Organic Chemistry (and) The Lise Meitner-Minerva Center For Computational Quantum Chemistry, The Hebrew University, 91904 Jerusalem (Israel), Fax: (+972) 26585345

Publication History

  1. Issue published online: 24 FEB 1999
  2. Article first published online: 24 FEB 1999
  3. Manuscript Received: 28 JUL 1997

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Keywords:

  • Avoided crossing;
  • Reaction mechanisms;
  • Selection rules;
  • Transition states;
  • Valence bond diagrams

Abstract

A unified description of chemical reactivity is made possible with valence bond (VB) diagrams, such as those shown for the a simple case (only reactants and products must be considered) and a more complex system (an intermediate state also plays an important role; RC = reaction coordinate). Analysis of reactivity and mechanistic problems in organic and organometallic chemistry exemplifies the generality of the VB paradigm: in situ DNA repair, C−F and C−H bond activation, SRN2c mechanism, stepwise versus concerted cycloaddition, and a lot more.

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