天然多酚光学性质计算中的关键问题

2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE) Pub Date : 2015-11-02 DOI:10.1109/BIBE.2015.7367678

M. Biler, P. Trouillas

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引用次数: 0

摘要

这一理论贡献为评价天然多酚的光学性质提供了一些重要的建议。利用正则混合DFT泛函可以准确地评价紫外-可见吸收光谱。存在于(花青素)色素和(酚类)色素之间的非共价超分子组装需要色散校正(以处理几何特征)和远程校正(以处理光学性质和电荷转移激发态)。

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Key issues in computing optical properties of natural polyphenols

This theoretical contribution provides some important recommendations to evaluate the optical properties of natural polyphenols. UV-Vis absorption spectra can be accurately evaluated using regular hybrid DFT functionals. Non-covalent supramolecular assemblies existing between (anthocyanin) pigments and (phenolic) copigments require dispersion correction (to tackle geometrical features) and long-range corrections (to tackle optical properties and charge transfer excited states).

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2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)

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