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Chin. Phys., 2005, Vol. 14(11): 2202-2207    DOI: 10.1088/1009-1963/14/11/010
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator: BPYPA

Guo Ya-Hui, Sun Yuan-Hong, Tao Li-Min, Zhao Ke, Wang Chuan-Kui
College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
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.
Keywords:  few-state model      two-photon absorption      solvent effect  
Received:  24 March 2005      Revised:  11 May 2005      Published:  20 November 2005
PACS:  31.70.Dk (Environmental and solvent effects)  
  31.15.E-  
  33.80.-b (Photon interactions with molecules)  
  34.70.+e (Charge transfer)  
  82.35.-x (Polymers: properties; reactions; polymerization)  
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, Sun Yuan-Hong, Tao Li-Min, Zhao Ke, Wang Chuan-Kui Solvent effects on optical properties of a newly synthesized two-photon polymerization initiator: BPYPA 2005 Chin. Phys. 14 2202

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