单、双、三硝基取代吡啶衍生物一阶超极化率的理论研究  

Calculation of first hyperpolarisability for single double and triple substituted nitryl pyridine derivatives

作　　者：尚威[1] 杨国春[2] 臧庆军[2] 陈兰慧[2] 苏忠民[2] 

机构地区：[1]白城师范学院化学系,吉林白城137000 [2]东北师范大学化学学院,吉林长春130024

出　　处：《东北师大学报（自然科学版）》2005年第3期57-60,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20373009)

摘　　要：采用AM1方法对单、双、三硝基取代衍生物几何结构进行优化,用从头算含时Hartree-Fock方程计算硝基吡啶衍生物分子的电子光谱,并在此基础上结合完全态求和公式自编程序计算了这些分子的一阶超极化率.从理论上讨论了不同取代位置对一阶超极化率性质的影响,发现1,6-二硝基吡啶和3,4,5-三硝基吡啶的一阶超极化率响应最大,并从微观上给予了解释.The molecular equilibrium geometry was optimized by using the AM1. Then the electronic spectra were obtained by the time dependent Haxtree- Fock equation. On the basis of those results and according to sum - over - states formula, the program for calculation the first hyperpolarisability was devised. The first hyperpolarisability properties of the different substituted position were discussed. The results show that 1,6 - dinitryl pyridine and 3,4,5 - trinitryl pyridine have larger first hyperpolarisability response. The calculated results were explained based on the electronic structures of the molecules.

关 键 词：吡啶衍生物 UV光谱 一阶超极化率 TDHF—SOS 

分 类 号：O641[理学—物理化学]