双光子吸收材料的分子设计研究  

The molecular design investigation on two-photon absorption materials

作　　者：封继康[1] 

机构地区：[1]吉林大学化学学院理论化学研究所理论化学计算国家重点实验室,吉林长春130023

出　　处：《分子科学学报》2010年第1期1-17,共17页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(29973010;20273023);吉林大学超分子结构与材料国家重点实验室开放课题基金资助项目(SKLSSM200716)

摘　　要：介绍了双光子吸收材料分子设计原理.为了设计有大的双光子吸收响应的材料,对多种分子进行了系统的理论研究.用量子化学密度泛函理论和AM1方法进行分子几何构型优化.在优化结构的基础上,用ZINDO和自编程序求得分子的单、双光子吸收性质.设计了一些未知化合物,以期为合成新的具有大的双光子吸收截面的材料提供理论根据.以双层二聚二甲苯邻甲酸衍生物、铂乙炔化物、卟啉衍生物、C60、C70、八极矩分子为例,报道了我们在这方面的研究结果.The principle of molecular design on the two - photon absorption materials has been introduced. In order to design materials with large two - photon absorption response, we have performed systematic theoretical research of various molecules. The quantmn chemical methods -- density functional theory and AM1 have been applied to optimize the molecular geometries. On the basis of optimized structures, one- and two-photon absorption properties are obtained by ZINDO and self-compiled program. We have designed some unknown compounds to provide a theoretical basis of synthesizing novel materials with large two-photon absorption cross section. Taking double-layer paracy-clophane derivatives, platinum acetylide chromophores, porphyrin derivatives, C60, C70 and octupolar molecule as the example,our research results have been reported.

关 键 词：双光子吸收 分子结构 分子设计 

分 类 号：O641[理学—物理化学]