噻唑衍生物超极化率的外场响应

THEORETICAL STUDY OF FREQUENCY DEPENDENCE OF HYPERPOLARIZABILITIES OF THIAZOLE DERIVATIVES

采用FF/INDO/1方法对各种取代基噻唑衍生物分子的超极化率随外界激发场的依赖关系进行了理论研究。结果表明，吸电子基是影响极化率的关键因素，同时，给电子基及杂环的协同作用对极化率随外场的响应产生重要影响。

The calculations of first-order hyperpolarizabilities of thiazole derivatives dependence on the excited optical field were performed by using finite field (FF) indo/1 method. The results show that the accepter substitute radicals are key factors on influences of hyperpolarizabilities. And the donor radicals in cooperation with thiazole ring can also effect on dispersions evidently.