%0 Journal Article
%T Theoretical study on the first hyperpolarizabilities of stilbene derivatives<br>有机分子二苯乙烯系列衍生物第一超极化率的理论研究
%A Wang Lei
%A Hu Hui-Fang
%A Wei Jian-Wei
%A Zeng Hui
%A Yu Ying-Ying
%A Wang Zhi-Yong
%A Zhang Li-Juan
%A <br>王 磊
%A 胡慧芳
%A 韦建卫
%A 曾 晖
%A 于滢潆
%A 王志勇
%A 张丽娟
%J 物理学报
%D 2008
%I 
%X Static first hyperpolarizabilities of a series of stilbene derivatives are calculated at the CPHF/6-311G(d) level. the molecules which possess the electron push-pull pair and delocalized conjugated bridge structure have larger first hyperpolarizabilities because of the intramolecular charge transfer. The influence of position of the substitution, strength and number of donors and acceptors, and their coplanarity and asymmetry is discussed. The results indicate that the molecules may have larger first hyperpolarizabilities when the molecules have stronger and more donors and acceptors, large asymmetry of HOMO and LUMO, better coplanarity and higher accentricity. This work attemps at finding out the relationship between the structure and the property, thus providing theoretical basis for designing nonlinear optical molecules.
%K stilbene
%K nonlinear optics
%K first hyperpolarizability
%K steric effect<br>二苯乙烯，
%K 非线性光学，
%K 第一超极化率，
%K 空间效应
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=0BC9FCA342E2AC5A7BBAB648B72DFBC6&yid=67289AFF6305E306&vid=11B4E5CC8CDD3201&iid=94C357A881DFC066&sid=C1DEEC9CD99A7203&eid=D413BE4FEC26716F&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=27