4.6 Article

Density functional theory calculations on dipeptide-gallic acid interaction

Journal

CHEMICAL PHYSICS LETTERS
Volume 369, Issue 1-2, Pages 131-138

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01993-0

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In the present investigation, an attempt has been made to study the interaction of dipeptides with gallic acid, using Becke3 parameter Lee Yang Parr (B3LYP) method employing 3-21G*, 6-31G* and 6-31+G* basis sets. The interaction energies of the dipeptide-gallic acid complexes are in the range of -5 to -18 kcal/mol depending on the mode of intermolecular complexation. Calculated molecular electrostatic potential (MESP) for the various intermolecular complexes revealed the electrostatic nature of the interaction. Qualitative estimations based on chemical hardness and chemical potential demonstrated fractional electron transfer from dipeptide to gallic acid. (C) 2003 Elsevier Science B.V. All rights reserved.

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