Abstract 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.
Received: 24 March 2005
Revised: 11 May 2005
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10274044) and Shandong Natural Science Foundation (Grant No Y2004A08).
Cite this article:
Guo Ya-Hui (郭雅慧), Sun Yuan-Hong (孙元红), Tao Li-Min (陶丽敏), Zhao Ke (赵珂), Wang Chuan-Kui (王传奎) Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator: BPYPA 2005 Chinese Physics 14 2202
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