Collect. Czech. Chem. Commun. 1982, 47, 730-735

Molecular orbital studies on several molecules which interact with the γ-aminobutyric acid

Sephali Guha

Saha Institute of Nuclear Physics, C and MB Divn., Calcutta-700 009, India


PCILO and CNDO/2 computations for γ-aminobutyric acid choline ester(GABACh)-ion and nipecotic acid(piperidine-3-carboxylic acid) have been done using X-ray determined crystal geometry as input data. The conformations of GABACh-ion have been studied as a function of τ1 and τ2 of the GABA moiety, keeping the conformation of the choline-moiety at the crystallographic form. The results show preference for the gauche-trans and trans-transforms with respect to τ1 and τ2. The conformations of nipecotic acid have been studied with τ, the torsion angle for carboxylate group. The results in both cases corroborate with NMR studies.