黄酮醇槲皮素在甲醇溶液中的紫外-可见吸收光谱：一项理论研究。

The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation.

作者信息

Andrade-Filho T, Ribeiro T C S, Del Nero J

机构信息

Instituto de Física, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, 66075-110, Belém, Pará, Brazil.

出版信息

Eur Phys J E Soft Matter. 2009 Jul;29(3):253-9. doi: 10.1140/epje/i2009-10485-7. Epub 2009 Jul 4.

DOI:10.1140/epje/i2009-10485-7

PMID:19578913

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.

摘要

采用一种更为优雅的量子力学/分子力学（QM/MM）方法，即序列蒙特卡罗/量子力学（S-MC/QM）方法，对槲皮素分子在甲醇中的紫外可见吸收光谱进行了理论研究。通过能量自相关函数，从一组125个不相关的蒙特卡罗分子液体结构中，恰当选取结构用于量子力学计算。这些分子液体结构是通过径向和最小距离分布函数得到的。本研究中获得的氢键结构模式也有详细说明。将此处得到的计算结果与现有实验数据直接进行比较，以验证我们的理论模型，通过这种比较发现理论结果与现有实验结果非常吻合。