量子化学法研究香豆素的电子结构与光化学性质  

Research of Electronic Structure and Photochemistry Properties of Coumarin by Quantum Chemical Methods

作　　者：龙威[1,2] 祖秀 李紫艳[2] 谢兰[2] 陈霓平 黄银飞[2] 

机构地区：[1]南华大学期刊社,湖南衡阳421001 [2]南华大学化学化工学院,湖南衡阳421001

出　　处：《新疆师范大学学报（自然科学版）》2017年第2期1-7,共7页Journal of Xinjiang Normal University(Natural Sciences Edition)

基　　金：湖南省衡阳市科技局项目(2015KJ09)

摘　　要：结合HF、B3LYP、MP2、M06x等不同的经典量子化学方法,在6-311++G(d,p)水平上计算了香豆素分子的电子结构,并对分子的几何构型、IR光谱、静电荷布居等进行了详尽的分析,结合前线轨道理论探究了分子的反应活性和光化学性质。结果表明:香豆素分子以接受电子为主,双平面型环的共用碳原子为分子的活性位点;分子的ΔE_(L-H)=5.49eV,荧光发射光谱主要集中在292.5nm处,表明其具有良好的光化学性质。通过计算比较发现,B3LYP方法在分子几何构型优化和光谱模拟方面有独特的优势,M06x方法的精度次之,而HF方法获得的结果较差。On the basis of 6-311 ＋＋ G （d, p）, the electronic structure, geometric structure, IR spectra and electrostatic charge population are calculated by many different classical quantum chemistry methods such as HF, B3LYP, MP2 and MO6x. The molecular reactivity and photochemistry properties are investigated detail by the fron- tier orbital theory. It is shown that accept electron is the main function of coumarin molecule, bipolar ring common carbon atoms are molecular main active sites ; The value of △EL-H is 5.49eV and the fluorescence emission spectrum mainly concentrate at 292.5nm, which indicate that good photochemistry properties. Also, the B3LYP method is benetif to molecular geometry optimization and spectral simulation, and the accuracy of M06x method is better, and the HF method is worse than the others method.

关 键 词：香豆素 量子化学 密度泛函 光化学性质 

分 类 号：O641.12[理学—物理化学]