Molecular orbital studies of ethylenediamine conformations.
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 CH(2)-CH(2) axis is found. The theoretical predictions for the conformation with minimum values. The importance of the ethylenediamine conformations are discussed.
Jhon
M S
MS
Department of Chemistry, University of Utah, Salt Lake City, Utah 84112.
Cho
U L
UL
Kier
L B
LB
Eyring
H
H