Interaction studies of cysteine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+metal cation complexes

• DOI: 10.1002/poc.1786
• Publication Date: 2010-10-06T09:48:21Z
• Authors: R. Shankar; P. Kolandaivel; L. Senthilkumar
• Keywords: Natural bond orbital

Abstract The coordination geometries, electronic features, metal ion affinities, entropies, and the energetics of Li + , Na K Be 2+ Mg Ca cations with different possible conformations cysteine complexes were studied. optimized using density functional theory (B3LYP) second order Moller–Plesset Perturbation (MP2) methods 6‐311 +G** basis set. interactions at nucleophilic sites considered after a careful selection among several binding sites. All coordinate in tridentate manner also most preferred position for interaction. It is found that, overall structural parameters are not altered by substitution, but, ion‐binding site has undergone noticeable change. characterized an electrostatic interaction between ligand ions that appears slightly more pronounced lithium beryllium complexes. affinity (MIA) set superposition error (BSSE) corrected energy computed all effect on infrared (IR) stretching vibrational modes amino NH bond, side chain thiol group SH hydroxyl OH Carbonyl CO bond molecules have been nature ion‐ligand properties examined natural (NBO) critical point (electron their Laplacian electron density) through Atoms Molecules (AIM) analyses. Copyright © 2010 John Wiley & Sons, Ltd.