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Molecular Orbital Theory of the Electronic Structure of Organic Compounds. I. Substituent Effects and Dipole Moments
Journal of the American Chemical Society (1967)
  • J. A. Pople
  • Mark S. Gordon
Abstract

A recent approximate self-consistent molecular orbital theory (complete neglect of differential overlap or CNDO) is used to calculate charge distributions and electronic dipole moments of a series of simple organic molecules. The nuclear coordinates are chosen to correspond to a standard geometrical model. The calculated dipole moments are in reasonable agreement with experimental values in most cases and reproduce many of the observed trends. The associated charge distributions of dipolar molecules show widespread alternation of polarity in both saturated and unsaturated systems. These results suggest that charge alternation may be an intrinsic property of all inductive and mesomeric electronic displacements.

Disciplines
Publication Date
August, 1967
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 89 (1967): 4253, doi:10.1021/ja00993a001. Copyright 1967 American Chemical Society.
Citation Information
J. A. Pople and Mark S. Gordon. "Molecular Orbital Theory of the Electronic Structure of Organic Compounds. I. Substituent Effects and Dipole Moments" Journal of the American Chemical Society Vol. 89 Iss. 17 (1967)
Available at: http://works.bepress.com/mark_gordon/12/