摘要
在ZINDO方法基础上,按完全态求和(SOS)公式,编制了计算分子二阶非线性光学系数β_(ijk)的程序.研究了各种取代基在吩噻嗪的氮上取代后衍生物的结构和二阶非线性光学系数.结论是N上取代推电子基对增大二阶光学非线性有利,N上取代吸电子基对增大二阶光学非线性不利,扩大共轭范围对增大二阶光学非线性有利,对上述结果在微观上给予了解释.
On the basis of ZINDO methods, according to the sum - over - states (SOS)expression, a program for the calculation of nonlinear second - order optical susceptibilities βijk has been devised. The structures and nonlinear second - order optical properties of phenothiazine derivatives substituted at nitrogen by different substituents have been studied. The conclusion is that electron donating groups substituted at N facilitate the nonlinear second - order optical susceptibility, whereas electron withdrawing groups substituted at N decrease the nonlinear second - order optical susceptibility. Extending the conjugated area increases the nonlinear second- order optical susceptibility. The calculated results have been explained micromechanically.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1997年第3期242-249,共8页
Acta Chimica Sinica
基金
国家自然科学基金
高等学校博士点专项基金
吉林大学理论化学计算国家重点实验室
吉林大学分子光谱与分子结构开放实验室资助课题.
