吉林大学学报（理学版）2017，Vol.55Issue(5)：1317-1322,6.DOI:10.13413/j.cnki.jdxblxb.2017.05.49
7-羟基黄酮分子在水中分子内电荷转移及分子间多重质子的转移机制
Intramolecular Charge Transfer and Intermolecular Multiple Proton Transfer Mechanism of 7-Hydroxyflavone in Water
摘要
Abstract
We simulated the dynamical mechanism of excited states of water complexes 7-hydroxyflavone-(H2O)4 (7HF-(H2O)4) at the basis set level of TZVP,by means of B3LYP methods of density functional theory and time-dependent density functional theory.The results show that intramolecular charge transfer process of the 7HF appears in the frontier molecular orbits of the first electron excited state.The molecular structure of the 7HF is reversed in the ground state and the first electron excited state.Five intermolecular hydrogen bonds in the complex appears to be a strengthening mechanism in the first electron excited state,which can drive the multiple proton transfer reaction of the excited state.关键词
氢键/激发态/扭转的分子内电荷转移/质子转移Key words
hydrogen bond/excited state/twisted intramolecular charge transfer/proton transfer分类
化学化工引用本文复制引用
辛春雨,王野..7-羟基黄酮分子在水中分子内电荷转移及分子间多重质子的转移机制[J].吉林大学学报（理学版）,2017,55(5):1317-1322,6.基金项目
国家自然科学基金(批准号:11647004). （批准号:11647004）
