ScienceAsia 15 (1989): 215-219 |doi: 10.2306/scienceasia1513-1874.1989.15.215

CONFORMATIONAL ANALYSIS OF METAL COMPLEXES OF N-ACETYL ALANINE METHYL ESTER BY CNDO/2 METHOD

SIRIRAT KOKPOL, SUPOT HANNONGBUA AND THEPJUMNONG SANGSOONTORN

ABSTRACT: CNDO/2 calculations on Li(I)/Na(I)-N-acetylalanine methyl ester do not give satisfactory agreement with ab initio results. The ab initio method predicts the chelate conformation with simultaneous binding of metal ion to 09-0/0 to be the most stable conformation, and the binding energies to decrease in the order:

O₉ - O₁₀ > O₈ - O₁₀ > O₁₀ > O₉ > O₈ > O₈ - O₉

whereas CNDO/2 calculations predict preferential binding sites as following:

O₈ - O₁₀ > O₉ - O₁₀ > O₈ - O₉> O₈ > O₁₀ > O₉

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Computational Chemistry Unit Cell, Chemistry Department,Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.

Received 22 May 1989