摘要
用ZINDO、从头算、密度泛函和含时密度泛函理论法,研究常山碱的电子结构和光谱性质。模拟α-常山碱和β-常山碱的吸收光谱和荧光光谱成功,利用电荷密度差(CDD)和前线分子轨道(FMO)的组成,分析电子跃迁的特征,将每个吸收光谱和荧光光谱峰归属,发现α-常山碱和β-常山碱的吸收光谱均发生在母核4-喹唑酮上,而其荧光光谱则与母核4-喹唑酮和N_3连接的基团有关。量子化学计算法可用来研究这类化合物的定性和定量。
Investigations were performed to explore the electronic structure and optical properties of dichyoines using ZINDO,ab initio, DFT and TD-DFT methods.Both absorption and fluorescence spectra of cα-dichroine andβ-dichroine were successfully simulated.The nature of characteristic electronic transition was analyzed by charge difference density(CDD) and the composition of frontier molecular orbital(FMO).Every absorption and fluorescence spectrum peak has been assigned.It was found that the 4-quinazolone in a-dic...
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第2期191-194,共4页
Computers and Applied Chemistry
基金
内蒙古赤峰学院科研基金资助项目(ZRYB200606)
关键词
常山碱
4-喹唑酮
吸收光谱
荧光光谱
电荷密度差(CDD)
dichyoines
4-quinazolone
absorption spectra
fluorescence spectra
charge difference density（CDD）
