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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。
Using ZINDO, Ab initio calculus, density functional theory and time-dependent density functional theory, the electronic structure and spectral properties of Changshan base were studied. The absorption spectra and fluorescence spectra of α-orthophosphazene and β-caprylic acid were simulated successfully. The electronic transition characteristics were analyzed by the difference of charge density difference (CDD) and frontier molecular orbitals (FMO). Each absorption and fluorescence peak Attribution, it was found that both the absorption spectra of α-orthophosphoric acid and β-caprylic acid occur on the mother nucleus 4-quinazolone, whereas the fluorescence spectra of the derivatives are related to the 4-quinazolone and N 3 -linked groups. Quantum chemistry algorithms can be used to study the qualitative and quantitative aspects of these compounds.