局域和长程杂化密度泛函研究推拉结构有机发光分子

doi:10.3866/PKU.WHXB20110718

Abstract

Abstract:

The absorption and fluorescence spectra of 3-(dicyanomethylene)-5,5-dimethyl-1-(4-[9- carbazol]-styryl)cyclohexene (DCDCC), an organic light emitting material with pull-push structure, were investigated using a time-dependent density functional theory (TD-DFT) approach and bulk solvent effects were taken into account. The performance of eight exchange-correlation functionals including both local and long-range hybrids was assessed by comparing the calculated electron transition energies to experimental observations. It turns out that the appropriate choice of functionals is crucial to obtain an accurate value and BMK hybrids, which contain 44% Hartree Fock exchange, in the frame of DFT and TD-DFT with the polarizable continuum model and a medium sized basis set, emerges as an effective strategy for DCDCC. Moreover, the planar and twisted intramolecular charge transfer (PICT and TICT) models were used to interpret the excited state structure of DCDCC although the charge transfer character of the excited-state was not as intense as to emit obvious double fluorescence. The accurate structures were optimized by BMK and supported the PICT model.

Key words: Long-range hybrid, Local hybrid, Time-dependent density functional theory, Intramolecular charge transfer

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LIU Xiao-Jun, WANG Ning, CHENG Hao . Local and Long-Range Hybrid Density Functional Study on an Organic Light-Emitting Molecule with Pull-Push Structure[J]. Acta Phys. -Chim. Sin. 2011, 27(07), 1640-1646. doi: 10.3866/PKU.WHXB20110718

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Local and Long-Range Hybrid Density Functional Study on an Organic Light-Emitting Molecule with Pull-Push Structure

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