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Article
Electronic Structure of the Phosphoryl and Thiophosphoryl Bonds
Journal of the American Chemical Society (1985)
  • Michael W. Schmidt
  • Mark S. Gordon
Abstract

.The pho~phoryl bond is presented as a. resonan~e hybrid between singly and triply bound structures. The types of electromcally excited states and a number of their potential surfaces can be understood within the confines of a singly bound model: However, a detailed analysis of the electronic distribution within the ground state shows significant contribution from the tnpl~ bound structure. In fact, increasing the electronegativity of the ligands at phosphorus increases the contribution of t~e tnp~y bound structure, so that the. PO bond order approaches that of a double bond. The thiophosphoryl bond may be VIewed m much the same manner but IS rather weaker and contains less multiple bond character than does the PO group.

Disciplines
Publication Date
April, 1985
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 107 (1985): 1922, doi:10.1021/ja00293a021. Copyright 1985 American Chemical Society.
Citation Information
Michael W. Schmidt and Mark S. Gordon. "Electronic Structure of the Phosphoryl and Thiophosphoryl Bonds" Journal of the American Chemical Society Vol. 107 Iss. 7 (1985)
Available at: http://works.bepress.com/mark_gordon/44/