%0 Journal Article
%T Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator: BPYPA<br>Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator： BPYPA
%A Guo Ya-Hui
%A Sun Yuan-Hong
%A Tao Li-Min
%A Zhao Ke
%A Wang Chuan-Kui
%A <br>郭雅慧
%A 孙元红
%A 陶丽敏
%A 赵　珂
%A 王传奎
%J 中国物理 B
%D 2005
%I 
%X Time-dependent hybrid density functional theory in combination with polarized continuum model is applied to study the solvent effects on the geometrical and electronic structures as well as one- and two-photon absorption processes, of a newly synthesized asymmetrical charge-transfer organic molecule bis-(4-bromo-phenyl)-4-(2-pyridin-4-yl-vinyl)-phenyl]-amine (BPYPA).There exist two charge-transfer states for the compound in visible region. The two-photon absorption cross section calculated by a three-state model and solvatochromic shift of the charge-transfer states are found to be solvent-dependent, where a nonmonotonic behaviour with respect to the polarity of the solvents is observed. The numerical results show that the organic molecule exhibits a rather large two-photon absorption cross section as compared with the compound 4-trans-p-(N, N-Di-n-butylamino)-p-stilbenyl vinyl] pyridine (DBASVP) reported previously, and is predicted to be a good two-photon polymerization initiator. The hydrogen-bond effect is analysed. The computational results are in good agreement with the measurements.
%K few-state model
%K two-photon absorption
%K solvent effect<br>光学性质
%K 光子聚合
%K BPYPA
%K 不定常密度函数
%K 偏振模型
%K 吸收过程
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=521E7B2B0F8CFE0FDCFBBFDA14040C6E&yid=2DD7160C83D0ACED&vid=F3583C8E78166B9E&iid=708DD6B15D2464E8&sid=00E6F103E9AAA8E8&eid=FE1EFC69DB09E3CD&journal_id=1009-1963&journal_name=中国物理&referenced_num=0&reference_num=21