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Investigation on transition States of [Alanine + M 2+ ] (M = Ca, Cu, and Zn) complexes: A quantum chemical study
Author(s) -
Vyas Nidhi,
Ojha Animesh K.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23141
Subject(s) - conformational isomerism , chemistry , ground state , quantum chemical , transition metal , reactivity (psychology) , crystallography , carboxylate , homo/lumo , quantum chemistry , molecular orbital , computational chemistry , molecule , stereochemistry , atomic physics , physics , crystal structure , catalysis , organic chemistry , medicine , alternative medicine , supramolecular chemistry , pathology
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
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