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Ab initio insight on the interaction of ascorbate with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ metal cations
Author(s) -
Allen Reeshemah N.,
Shukla M. K.,
Leszczynski Jerzy
Publication year - 2006
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.20973
Subject(s) - chemistry , density functional theory , ascorbic acid , ab initio , metal , crystallography , divalent , aqueous solution , ion , interaction energy , inorganic chemistry , computational chemistry , molecule , food science , organic chemistry
The structures and interactions of different possible ascorbic acid anions (ascorbates) with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ metal cations were studied at the density functional theory level employing the B3LYP exchange correlation functional and the 6‐311++G( d,p ) basis set. The interactions of the metal cations at the different basic sites of ascorbate were considered. The single‐point energy calculations were also performed at the MP2/6‐311++G( d,p ) level. Tomasi's polarized continuum model (PCM) was used to evaluate the influence of aqueous solvent on the relative stability of different complexes. The interaction energies for the complexes were corrected for the basis set superposition error (BSSE) using the counterpoise method. The AIM theory was used to characterize the electron density distribution involved in the coordination of studied metal cations with ascorbate. In water, the most preferred position for the interaction of Li + , Na + , and K + cations is through bicoordination with the O 2 and O 3 sites of the AAO 3 −anion, while all divalent cations Be 2+ , Mg 2+ , and Ca 2+ prefer bicoordination with the O 1 and O 2 sites of AAO 2 −anion of ascorbic acid. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006