TDDFT和实验结合研究丹皮酚及其西佛碱的紫外光谱  

The simulation of UV spectrum of paeonol and its schiff base:a combined TDDFT and experimental study

作　　者：李晓飞[1,2] 仝艳[1] 李玉贤[1] 赵健伟[2] 

机构地区：[1]河南中医学院药学院,河南郑州450008 [2]南京大学化学化工学院生命分析化学教育部重点实验室,江苏南京210093

出　　处：《计算机与应用化学》2012年第3期343-346,共4页Computers and Applied Chemistry

基　　金：河南中医学院博士启动金(BSJJ2009-12);河南省教育厅自然科学项目(2011B180036;2009B150015)

摘　　要：采用五个密度泛函LSDA,B3LPY,B3PW91,MPW1PW91和PBE1PBE,选择不同基组计算了气相和乙醇为溶剂下的丹皮酚及其两个丹皮酚西佛碱的激发态。LSDA不能给出合理的结果,MPW1PW91和PBE1PBE的结果和实验值接近,而B3LYP能给出准确的垂直激发能。基组中加入弥散函数有利于激发能计算精度的提高。溶剂效应对激发态计算的准确度有明显影响,极化连续模型(PCM)能较好地模拟溶剂的影响,垂直激发能计算结果明显好于气相。Five time-dependent density functional theory （TDDFT） methods were used to calculate the excited state of paeonol and its two schiff bases with different basis sets both in gas and in ethanol. LSDA is not suitable for the system. MPW 1 PW91 and PBE 1PBE give nearly the same results. B3LYP is the best DFT method that can give the accurate vertical transition energies. Adding diffuse functions to basis set is necessary for more accurate results. In addition, polarizable continuum model （PCM） is also important. The vertical transition energies in ethanol is obviously better than the ones in gas.

关 键 词：丹皮酚 荧光 西佛碱 密度泛函 紫外光谱 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]