四种黄烷酮类化合物荧光光谱的量子化学研究  

Quantum chemistry study on fluorescence spectra of four flavanone derivatives

作　　者：苏宇[1] 刘珊[2] 杨铭[3] 廖显威[2] 

机构地区：[1]川北医学院化学教研室,四川南充637007 [2]四川师范大学化学与材料科学学院,四川成都610066 [3]南开大学化学学院,天津300071

出　　处：《西南民族大学学报（自然科学版）》2006年第4期693-696,共4页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：国家自然科学基金重点项目(20134020);四川省教育厅重点科研资助项目(2003A086)

摘　　要：采用量子化学从头计算方法(ab initio)对4种黄烷酮类化合物的荧光光谱进行了理论研究.在B3LYP/6-311G水平下优化了4种化合物的几何构型.在振动分析中,均未出现虚频率.基于此,用CIS方法在B3LYP/6-311G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.此外,研究还表明:其中3种分子均有分子内氢键形成,且分子内氢键的键长约为1.813-左右.Flavanone compounds generally have a bigger conjugate system.They are good electronic luminescence materials.Four kinds of flavanone derivatives have been optimized at the B3LYP/6-311G level.There is no imaginary frequency in vibrational analysis.On these bases,their the electronic spectra are calculated by CIS method,at B3LYP/6-311G level.The calculated results are basically consistent with experimental values.In addition,the results also indicate that the intramolecular hydrogen bonding of the three compounds has been formed and the bond length is about 1.75~1.82 -.

关 键 词：黄烷酮类化合物 荧光光谱 量子化学 CIS 

分 类 号：O657.3[理学—分析化学]