苯酚、1-萘酚和2-萘酚荧光光谱的量子化学研究  

Quantum chemistry study on luminescent spectra of phenol,1-and 2-naphthol

作　　者：刘梅[1] 廖显威[2] 

机构地区：[1]西南石油大学化学化工学院,四川成都610500 [2]四川师范大学化学与材料科学学院,四川成都610068

出　　处：《西南民族大学学报（自然科学版）》2010年第3期434-437,共4页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：四川省教育厅重点科研项目(2003A086)资助;四川省高等教育人才培养质量和教学改革项目;编号:P09163

摘　　要：采用量子化学半经验方法RHF/AM1对苯酚、1-萘酚和2-萘酚这三种化合物进行了理论研究.对各种化合物的构型优化表明,分子具有较大的离域π键,并且是完全的平面结构.对化合物优化过后的构型进行了振动分析,都未出现虚频率,说明优化后的构型是比较合理的.三种化合物的HOMO和LUMO之间的能量差ΔE分别为:9.513、8.120、8.224eV,ΔE较小,离域电子容易激发.在此基础上,用CIS方法分别计算了它们的荧光光谱,所得结果与实验值基本符合.A theoretical study on phenol,1-and 2-naphthol by semi-empirical method is given in this paper.The three compounds’ geometric configurations are optimized by semi-empirical method RHF/AM1.The results of optimization indicate that they have large conjugated π bonds and their atoms are in the same plane.Meanwhile,the optimized configurations are rational because there is no imaginary frequency in vibrational analysis.Energy differences between HOMO and LUMO are 9.513、8.120、8.224eV.ΔE is so small that the electrons can be easily excited.In addition,their fluorescence spectrum are calculated by CIS.And the calculated values are essentially consistent with experimental values.

关 键 词：苯酚 1-萘酚 2-萘酚 荧光光谱 量子化学 

分 类 号：O62[理学—有机化学]