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

• 来源期刊: 中国物理(英文版)
• 关键词: few-state model two-photon absorption solvent effect
• 年，卷（期）: 2005,（11）
• 页码范围: 2202-2207
• 页数: 6页
• 语种: 英文

摘要

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.