The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation
Instituto de Física, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, 66075-110, Belém, Pará, Brazil
Revised: 24 April 2009
Accepted: 2 June 2009
Published online: 4 July 2009
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.
PACS: 61.20.Ja Computer simulation of liquid structure – / 36.20.Kd Electronic structure and spectra – / 31.70.Dk Environmental and solvent effects –
© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2009