The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation |
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Authors: | T Andrade-Filho T C S Ribeiro and J Del Nero |
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Institution: | (1) Instituto de Física, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, 66075-110 Belém, Pará, Brazil |
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Abstract: | The UV-vis absorption spectrum of the solvated quercetin molecule in methanol was investigated theoretically by means of an
elegant type of QM/MM scheme better known as sequential Monte Carlo/quantum mechanics (S-MC/QM) methodology. A set of 125
uncorrelated Monte Carlo molecular liquid structures were properly selected through the autocorrelation function of the energy
in order to be used in the quantum mechanical calculations. These molecular liquid structures were obtained by means of the
radial and minimum distance distribution functions. A detailed account of the pattern of hydrogen bond structures obtained
in this study is also available. The computed results obtained here were directly compared with the available experimental
data in order to validate our theoretical model and through this comparison a very good conformity between theoretical and
available experimental results was found. |
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Keywords: | PACS" target="_blank">PACS 61 20 Ja Computer simulation of liquid structure 36 20 Kd Electronic structure and spectra 31 70 Dk Environmental and solvent effects |
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