2,3,6-三羟基萘茜及其衍生物电子光谱的含时密度泛函理论研究

TD-DFT Studies on the Electronic Absorption of 2,3,6-Trihydroxy Naphthazarin and Its Derivatives

用密度泛函理论B3LYP方法,在极化基组6-31G*水平上,研究了2,3,6-三羟基萘茜及其3个衍生物的分子结构、前线轨道成份及其取代基对母体的影响.运用含时密度泛函理论方法计算了2,3,6-三羟基萘茜及其3个衍生物的电子光谱并与文献报道的实验值进行比较.结果表明,该理论方法能较好地再现实验结果.

The molecular＇structures of 2,3,6-trihydroxy naphthazarin and derivatives in ground state were optimized using DFT/B3LYP/6-31G^＊ level of theory. The frontier molecular orbital characteristics of these compounds were analyzed systematically. Electronic absorption properties were investigated by time-dependent density functional theory （TD/DFT） and compared with experiments.