新型含氧亚甲基和亚胺桥键液晶化合物分子结构与光谱的密度泛函理论研究  

DFT study on the molecular structure and spectra of new liquid crystal with CH_2O and CH=N linkages

作　　者：李权[1] 胡競丹[1] 黄方千[1] 赵可清[1] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066

出　　处：《原子与分子物理学报》2006年第6期1034-1038,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(50473062);四川省科技厅(2006J13-002)

摘　　要：采用密度泛函理论方法在B3LYP/6-31G*水平上对6个新型含氧亚甲基和亚胺桥键液晶化合物分子的几何结构进行优化计算,讨论了取代基H,CH3,CH3O,C2H5O,NO2,Cl对分子电荷、前线轨道能量和电子吸收光谱等性质的影响.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,取代基的引入导致最大吸收波长红移.Theoretical studies on 6 new liquid crystal with CH2O and CH = N linkages are carried out using the density functional theory at B3LYP/6-31G^＊ level to obtain optimized equilibrium structure. The effects of substituting groups （H, CH3, CH3O, C2H5O, NO2, Cl） on the molecular charge transfer, energies of frontier molecular orbitals and the electronic absorption spectra have been investigated. On this basis, the first excited state electronic transition energy has been calculated using time-dependent density function theory, and λmax is obtained. The computed results indicate that the introduction of those substituting groups makes maximal absorption wavelength red shift.

关 键 词：液晶化合物 密度泛函理论 前线轨道 电子光谱 

分 类 号：O56[理学—原子与分子物理]