Photo Absorption of p-Coumaric Acid in Aqueous Solution: RISM-SCF-SEDD Theory Approach
Photo Absorption of p-Coumaric Acid in Aqueous Solution: RISM-SCF-SEDD Theory Approach
复制标题
对香豆酸在水溶液中的光吸收：RISM-SCF-SEDD 理论方法
DOI：
10.1002/jcc.24784
复制
发表时间：
2017
影响因子：
3
通讯作者：
and Shigeyoshi Sakaki
中科院分区：
文献类型：
--
作者：
Kenji Hirano;Hiroshi Nakano;Yoshihide Nakao;Hirofumi Sato;and Shigeyoshi Sakaki
采用参比相互作用位点模型自洽场空间电子密度分布（RISM-SCF-SEDD）方法研究了光敏黄蛋白的发色团对香豆酸在水溶液中的光吸收性质. RISM-SCF-SEDD是一种结合电子结构理论和分子液体统计力学的方法。本文采用含时密度泛函理论结合RISM方程研究了对香豆酸在水溶液中的电子结构.激发能的发色团在其中性，两个单阴离子和双阴离子的形式进行了计算，以阐明的去质子化和溶剂化的光谱性质的影响。研究发现溶剂化作用强烈影响发色团的激发特性，特别是对酚盐阴离子和二价阴离子。讨论了四种质子化态的自由能差。© 2017 Wiley Periodicals，Inc.
Photo absorption properties ofp‐coumaric acid, the chromophore of photoactive yellow protein, in aqueous solution were investigated by means of reference interaction site model self‐consistent field with spatial electron density distribution (RISM‐SCF‐SEDD) method. RISM‐SCF‐SEDD is a combination methodology of electronic structure theory and statistical mechanics for molecular liquids. Here, time‐dependent density functional theory was coupled with RISM equation to study the electronic structure ofp‐coumaric acid in aqueous system. Excitation energies of the chromophore in its neutral, two monoanionic and dianionic forms were computed to elucidate the effect of the deprotonation and solvation on the spectroscopic properties. We found that solvation strongly affects the excitation character of the chromophore, especially for phenolate anion and dianion. The free energy difference among the four protonation states is also discussed. © 2017 Wiley Periodicals, Inc.