Molecular Orbital Studies of Ethylenediamine Conformations

  1. Mu Shik Jhon*,
  2. Ung-Ln Cho†,
  3. Lemont B. Kier‡, and
  4. Henry Eyring*
  1. *Department of Chemistry, University of Utah, Salt Lake City, Utah 84112
  2. †Korea Institute of Science and Technology, Seoul, Korea
  3. ‡Batelle Laboratory, Columbus, Ohio 43210

Abstract

Semiempirical quantum mechanical treatments are applied to the ethylenediamine di-cation, mono-action, and neutral molecule by the use of the extended Huckel theory.

The minimum energies of conformations of molecules for rotation about the CH2-CH2 axis is found. The theoretical predictions for the conformation with minimum values. The importance of the ethylenediamine conformations are discussed.

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  1. PNAS 1972-01 vol. 69 no. 1 121-123
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