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

摘要

基于密度泛函和含时密度泛函理论的B3LYP方法,在TZVP基组水平上模拟7-羟基黄酮(7HF)的水复合物——7HF-(H2O)4激发态的动力学机制.结果表明:复合物中7HF在第一电子激发态的前线分子轨道出现分子内电荷转移过程;复合物中7HF在基态和第一电子激发态发生了分子结构扭转,复合物中5个分子间的氢键在第一电子激发态均出现加强机制,该机制可以驱动激发态的多重质子转移反应.%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.