1,2方酸衍生物非线性光学性质的从头算研究  

An Ab Initio Study on Nonlinear Optical Properties of Squarates

作　　者：杨明理[1] 孙泽民[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《化学学报》1999年第7期754-759,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(29706115)资助项目

摘　　要：用CPHF方法在ab initio/4-31G+pd水平上计算了四个1,2方酸衍生物分子的线性极化率,一阶和二阶超极化率.从电荷分布,跃迁偶极矩,前沿轨道性质等方面讨论了其结构与性能的关系.研究表明,四元环作为吸电基团(A),取代基作为供电基团(D),组成了D-A-D结构,取代基的性质对分子的非线性光学系数有显著影响.The linear polarizabilities, first and second hyperpolarizabilities of four squarates have been studied at ab initio/4 - 31G + pd level by couple - perturbed Hartree - Fork (CPHF) method. A discussion of the relationships between their structures and properties has been done in terms of charge distributions, transition dipole moments, frontier orbitals, etc. . The calculations show that the squarates consist of the donor - acceptor - donor structures, where the four - membered rings act as electron -donating groups and the substituents as electron - withdrawing groups. Their molecular nonlinear optical susceptibilities strongly depend on the substituted effects.

关 键 词：从头算 方酸衍生物 非线性光学 极化率 

分 类 号：O624.5[理学—有机化学]