中心对称吡嗪衍生物电子光谱和三阶非线性光学性质的理论计算研究  

Theoretical Studies on Electronic Spectrum and Third-order Nonlinear Optical Properties of Centrosymmetric Pyrazine Derivatives

作　　者：仇永清[1] 于海英[1] 苏忠民[1] 赵亮[1] 王荣顺[1] 朱玉兰[2] 

机构地区：[1]东北师范大学化学学院功能材料化学研究所,长春130024 [2]延边大学理工学院化学系

出　　处：《高等学校化学学报》2004年第12期2335-2338,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 160 0 2 5 ;2 0 2 43 0 0 3 );教育部"跨世纪优秀人才计划"基金 (批准号 :教技函 [2 0 0 1] 3 );东北师范大学青年科学基金 (批准号 :1113 810 0 0 )资助

摘　　要：采用量子化学 ab initio HF和半经验 ZINDO-SOS方法计算了吡嗪及其衍生物的电子光谱和三阶非线性光学系数 .结果表明 ,中心对称的吡嗪衍生物随着体系共轭链的增长 ,最大吸收谱线波长增大 ,前线轨道能级差减小 ,体系的三阶非线性光学系数增大 ;引入取代基后可改变其三阶非线性光学性质 .在相同骨架中引入吸电子基团— NO2 形成 A-π-A共轭结构 ,其三阶非线性光学系数比引入供电子基— NH2Using quantum chemistry ab initio HF and semiempirical ZINDO-SOS methods, electronic spectrum and third-order nonlinear optical coefficients of pyrazine and its derivatives were systematically investigated. The results indicate that with the increase of conjugated chain length, the maximum wavelength and nonlinear optical coefficients increase while the energy gap of the frontier molecular orbital decreases. And the substituent effects were also discussed. If a typical electron-acceptor group such as _NO 2 was introduced into the molecule, owing to the conjugation influence on the system with N and O atoms, the third order nonlinear optical coefficients are larger than the molecule substituted by an electron-donor group such as _NH 2.

关 键 词：吡嗪衍生物 量子化学计算 电子光谱 三阶NLO系数 

分 类 号：O641[理学—物理化学]