氯取代含氧亚甲基和亚胺桥键化合物的分子结构与光谱

Molecular Structure and Spectra of Cl substituting Compound with CH_2O and CH=N Linkages

采用密度泛函理论方法在B3LYP/6-31G*水平上计算研究氯取代含氧亚甲基和亚胺桥键化合物分子的几何结构,原子电荷,前线轨道能量和电子吸收光谱等性质。在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax。计算表明,取代基氯的引入导致最大吸收波长红移。

Molecular structure, atom charge, energies of frontier molecular orbital and the electronic absorption spectra for Cl substituting compound with CH2O and CH = N linkages are studied by using the density functional theory at B3LYP/6 - 31G ＊ level. On this basis, the first excited state electronic transition energy has been calculated using time -dependent density function theory, and max is obtained. The computed results indicate that the introduction of Cl atom makes maximal absorption wavelength max red shift.