摘要
为了从理论上系统研究 2 -氨基噻唑偶氮苯衍生物的三阶非线性光学 ( NLO)性质 ,采用MOPAC6.0 0程序中的 PM3/Finite Field( FF)方法 ,计算了三阶非线性光学系数 (γ)和最大吸收波长 (λmax) ,发现这类分子在具有较大γ值的同时 ,具有高的热稳定性和可加工性 ,是一类很有应用价值的三阶非线性生色团分子 .讨论了偶合组分上邻位和对位取代基对γ和λmax的影响 。
2-aminothiazoleazobenzene derivatives were theoretically investigated as third order nonlinear optical materials by employing PM3/FF approach. It was found that such chromophore may exhibit large third order polarizability and high thermal stability as well. On the basis of the calculated results, the substituent effect was also discussed.
出处
《上海交通大学学报》
EI
CAS
CSCD
北大核心
2003年第5期643-645,共3页
Journal of Shanghai Jiaotong University
基金
国家自然科学基金资助项目 (6960 80 0 5 )
关键词
2—氨基噻唑偶氨苯衍生物
三阶极化率
半经验计算
2-aminothiazoleazobenzene derivatives
third order polarizability
semi empirical calculation
