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Density Functional Theory Calculations of the Molecular Force Field of l-Ascorbic Acid, Vitamin C

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    Density Functional Theory Calculations of the Molecular Force Field of l-Ascorbic Acid, Vitamin C
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    Cátedra de Fisicoquímica I, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN, S. M. de Tucumán, R, Argentina and Cátedra de Microbiología General, Instituto de Microbiología, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, T4000CAN, S. M. de Tucumán, R, Argentina
    * To whom correspondence should be addressed. Phone: 54-381-4311044. Fax: +54-381-4248169. E-mail: [email protected]
    †Cátedra de Fisicoquímica I, Instituto de Química Física.
    ‡Cátedra de Microbiología General, Instituto de Microbiología.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 14, 4997–5004
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    https://doi.org/10.1021/jp912251g
    Published March 18, 2010
    Copyright © 2010 American Chemical Society
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    Abstract

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    We have studied l-ascorbic acid and characterized it by infrared spectroscopy in solid and aqueous solution phases. The density functional theory (DFT) method together with Pople’s basis set show that three stable molecules for the compound have been theoretically determined in the gas phase, and that an average of only two more stable conformations are present in the solid phase, as it was experimentally observed. The harmonic vibrational wavenumbers for the optimized geometries of both structures were calculated at B3LYP/6-31G*and B3LYP/6-311++G** levels at the proximity of the isolated molecule. For a complete assignment of the vibrational spectra in the compound solid and aqueous solution phases, DFT calculations were combined with Pulay’s scaled quantum mechanics force field methodology in order to fit the theoretical wavenumber values to the experimental ones. In this way, a complete assignment of all the observed bands in the infrared spectrum for l-ascorbic acid was performed. The natural bond orbital study reveals the characteristics of the electronic delocalization of the three structures while the corresponding topological properties of electronic charge density are analyzed by employing Bader’s atoms-in-molecules theory.

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    Supporting Information

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    Table S1 includes the definition of Natural Internal Coordinates, Table S2 includes the calculated total energy (E) and dipolar moments for all theoretical stable structures of l-ascorbic acid. Table S3 includes the calculated molecular electrostatic potential (atomic units) of all theoretical stable structures, Table S4 includes the MK charges for all theoretical stable structures, Table S5 includes the natural charges for all theoretical stable structures, Table S6 includes the main delocalization energy (in kJ/mol) for all theoretical stable structures of l-ascorbic acid. Table S7 includes an analysis of the Ring Critical Point (RCP) for all theoretical stable structures of l-ascorbic acid at different theory levels. Table S8 includes the observed and calculated wavenumbers (cm−1) and assignments for A structure of l-ascorbic acid while Table S9 includes the observed and calculated wavenumbers (cm−1) and assignments for B structure of l-ascorbic acid. This information is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Phys. Chem. A 2010, 114, 14, 4997–5004
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    https://doi.org/10.1021/jp912251g
    Published March 18, 2010
    Copyright © 2010 American Chemical Society
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