Molecular Orbital Studies of Ethylenediamine Conformations

摘要

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.