酸、碱性条件下茜素红紫外-可见光谱的量子化学研究  

Quantum chemical study of UV-vis spectra of alizarin red S in acidic and alkalescent environment

作　　者：贺艳斌[1] 杨金香[1] 李俊波[1] 宋晓亮[1] 

机构地区：[1]长治医学院药学系,山西长治046000

出　　处：《计算机与应用化学》2014年第12期1561-1564,共4页Computers and Applied Chemistry

基　　金：山西省高等学校科技研究开发项目(20121101)

摘　　要：茜素红(ARS)是葸醌类化合物中茜草素型的一种,被广泛应用于电化学、光谱学等领域的研究。在酸性溶液中,茜素红主要在260 nm和422 nm处出现明显的吸收峰,而在碱性溶液中吸收峰移动到272 nm和556 nm。为了分析不同溶液环境对茜素红吸收峰波长的影响,本研究在杂化密度泛函方法B3LYP/6-311+(d)水平上优化了ARS分子在酸、碱性情况时的稳定基态构型,并采用含时密度泛函(time-dependent density functional theory,TD-DFT)方法模拟了ARS分子的电子吸收光谱。计算结果与实验得到的紫外可见吸收光谱相吻合,说明密度泛函理论用来研究茜素红的紫外可见光谱是有效可靠的。通过计算还确定了每个吸收峰对应的各个电子跃迁的贡献率以及Mulliken电荷分布。该理论与实验的结合研究为茜草素型化合物的进一步应用、分子设计、药物构效关系和化学反应规律的研究提供了重要的参考依据。Alizarin red S（ARS）,is a kind of alizarins in the compounds of anthraquinone,has been widely applied in the study of electrochemistry and spectroscopy.The experimental results show that there are obvious absorption peaks at 260 nm,422 nm and 272 run,556 nm in the UV-Vis spectrum of acidic and alkalescent ARS aqueous solutions,respectively.The density functional B3LYP/6-311＋G（d）method was used in optimizing the ground state configurations of ARS in acidic and alkalescent environment,and simulating the UV-Vis spectrum of ARS by TD-DFT method.The simulation results agree well with the experimental values,which demonstrate that the density functional theory is valid and reliable in the theoretical research on alizarin red S.The contribution rate of various electron transitions in every absorption peak and Mulliken charge distribution were determined by quantum computation.The combined experimental and computational study provides theoretical references for further application of the compounds of alizarin,molecular design,investigation into the structure-activity relationships and the laws of chemical reactions.

关 键 词：茜素红 紫外可见光谱 密度泛函理论 溶剂效应 

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]