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 =6.40 D is consistent with the experimental result =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.
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