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Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study

Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study

Alexei N. Pankratov, Nikolay A. Bychkov, Olga M. Tsivileva
Copyright: © 2011 |Volume: 1 |Issue: 2 |Pages: 11
ISSN: 2155-4110|EISSN: 2155-4129|EISBN13: 9781613505946|DOI: 10.4018/ijcce.2011070105
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MLA

Pankratov, Alexei N., et al. "Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study." IJCCE vol.1, no.2 2011: pp.66-76. http://doi.org/10.4018/ijcce.2011070105

APA

Pankratov, A. N., Bychkov, N. A., & Tsivileva, O. M. (2011). Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study. International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 1(2), 66-76. http://doi.org/10.4018/ijcce.2011070105

Chicago

Pankratov, Alexei N., Nikolay A. Bychkov, and Olga M. Tsivileva. "Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4: A DFT Study," International Journal of Chemoinformatics and Chemical Engineering (IJCCE) 1, no.2: 66-76. http://doi.org/10.4018/ijcce.2011070105

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Abstract

Using the density functional theory method at the B3LYP/6-31G(d,p) level of theory, the formation of hydrogen-bonded complexes of L-cysteine with selenious and selenic acids has been studied. In both cases of selenium-containing acids, the complexes occur preferably by cysteine carboxylic group, therewith the enthalpy of formation values consist from –19 to –21 kcal/mol, and free energy from –6 to –9 kcal/mol. Probably, the initial act of interaction in the system hydroxyl-containing selenium compound - a-amino acid, proceeding with mutual orientation of the reactants molecules and intermolecular hydrogen bonds formation, serves as a prerequisite for the thiol group capability of participating in the subsequent stages (including more completed transformations) of biologically important reactions.

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