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Electronic Structure and Photophysical Properties of 2-(N,N-diethylanilin-4-yl)-4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine
Yuan-zuo Li ,Yu Sun ,Yong-qing Li ,Feng-cai Ma*
Author NameAffiliation
Yuan-zuo Li Department of Physics, Liaoning University, Shenyang 110036, China 
Yu Sun Department of Physics, Liaoning University, Shenyang 110036, China 
Yong-qing Li Department of Physics, Liaoning University, Shenyang 110036, China 
Feng-cai Ma* Department of Physics, Liaoning University, Shenyang 110036, China 
Abstract:
Electronic structure and photophysical properties of 2-(N,N-diethylanilin-4-yl)-4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine are studied theoretically with quantum chemical methods as well as 2D site and 3D cube representations. The theoretical results reveal that the first excited state is an intramolecular charge transfer excited state. The change in dipole moment for the first excited state of the excitation is fitted, and the calculated result the change in dipole moment ¢1=6.40 D is consistent with the experimental result ¢1=6.90 D. The polarizability is also fitted. The large changes in dipole moment and the polarizability of the excitation show that S1 is of large nonlinear optical (NLO) effect. The NLO will promote efficient two-photon-absorption cross sections. The excited state properties of dpbt with different external electronic fields are also discussed theoretically.
Key words:  Intramolecular charge transfer, 2-(N,N-diethylanilin-4-yl)-4,6-bis(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine, 2-Dimensional site representation, 3-Dimensional cube representation
FundProject:
2-(N,N-二乙基苯胺-4-基)-4,6-双(3,5-二甲基比唑-1-基)-1,3,5三嗪的电子结构和光物理性质
李源作,孙羽,李永庆,马凤才*
摘要:
采用量子化学计算方法研究了2-(N,N-二乙基苯胺-4-基)-4,6-双(3,5-二甲基吡唑-1-基)-1,3,5三嗪(dpbt)聚合物的电子结构和光物理性质,并且用二维实空间和三维实空间分析方法进行理论研究.结果表明, dpbt聚合物的第一激发态为分子内电荷转移激发态,存在较大的电偶极距变化和极化率,其中电偶极距变化与实验数值符合较好,理论计算所得到极化率数值与实验结果一致.S1激发态存在较大的电偶极距变化和极化率会导致非线性光学效应,促使高效的双光子吸收截面的形成.同时对外电场变化时dpbt的激发态性质进行理论研究.
关键词:  dpbt聚合物,二维实空间分析,三维实空间分析
DOI:10.1360/cjcp2007.20(1).59.6
分类号: