茂并芳庚衍生物二阶非线性光学性质的理论研究  

Theoretical Investigation on Second-order Nonlinear Optical Property of Azulene Derivatives

作　　者：杨艳杰[1] 于晓彩[1] 高嵩[1] 

机构地区：[1]沈阳化工学院,辽宁沈阳110142

出　　处：《沈阳化工学院学报》2006年第2期95-97,共3页Journal of Shenyang Institute of Chemical Technolgy

摘　　要：利用量子化学半经验AM1和INDO/CI方法,研究几种茂并芳庚D-π-A型衍生物结构的规律和光谱性质.同时用INDO/CI-SOS方法对其非线性光学系数进行计算.结果表明,共轭程度越高,体系的β值越大,同时λmax红移.与π共轭桥为偶氮的衍生物比较,相应的乙烯基衍生物的β值更大.The electronic spectra of azulene derivatives were studied by using INDO/CI methods on the basis of the optimized geometries with AM1 method. Sum-over-states procedure has been used with the INDO/CI method to compute β0 and β at excitation energy of 1.17 eV（ 1 064 nm）. The results suggested that β and λmax values become larger with the increase of the length of conjugate chain. Compared with the derivatives substituted with ethylene as π conjugate bridge, the corresponding azo-azulene derivatives have smaller β values.

关 键 词：茂并芳庚衍生物 INDO/CI 电子光谱 非线性光学性质 

分 类 号：O641.121[理学—物理化学]