Investigation on transition States of [Alanine + M2+] (M = Ca, Cu, and Zn) complexes: A quantum chemical study

✍ Scribed by Nidhi Vyas; Animesh K. Ojha

• Book ID: 104577268
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 876 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23141

✦ Synopsis

Abstract

The ground state geometries of [Alanine (Ala) + M^2+^] [M = Ca, Cu, and Zn) complexes were calculated in gas phase at B3LYP/6‐311++G(d,p) level of theory. Transition states (TSs) between different stable conformers of [Ala + M^2+^] complexes were also calculated. Among the different [Ala + M^2+^] complexes, the complex where metal cations coordinated to carboxylate group (COO^−^) is found to be energetically most favorable. To calculate TSs, the ground state structures of any two conformers of [Ala + M^2+^] complexes were used. The ground state energies of two stable conformers and their TS structures were used to calculate the activation energy. The reactivity of different conformers of [Ala + M^2+^] complexes have been discussed in terms of energy difference between their highest occupied molecular orbital and lowest unoccupied molecular orbital. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012