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Experimental and PCM/TD-DFT investigation on the absorption and emission spectra of a light emitting material in various solvents by Xiaojun Liu; Dan Yang; Haidong Ju; Feng Teng; Yanbing Hou; Zhidong Lou is a Physics and Astronomy article available to read on EtoBox.

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The ground (S 0 ) and lowest singlet excited state (S 1 ) as well as the absorption and emission properties of a donor-p-acceptor structure molecule, 3-(dicyanomethylene)-5,5-dimethyl-1(4-[(2-hydroxy-ethyl)methyl-amino]-styryl)cyclohexene (DCDHC), are investigated. The experimental emission spectra in four solvents of different polarity are obtained. The optimization of the geometries for S 0 and S 1 states are computed by density functional theory (DFT) and time-dependent (TD) DFT. The absorption and emission spectra in solvents are calculated at the TDDFT methods in combination with the polarized continuum model. The performance of ten exchange-correlation functionals is discussed and it turns out that, within the selected TDDFT framework, M06 and PBE0 emerge as the most efficient hybrids for DCDHC molecule.

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Author

Xiaojun Liu; Dan Yang; Haidong Ju; Feng Teng; Yanbing Hou; Zhidong Lou

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2011

Language

EN

Field

Physics and Astronomy (Physical Sciences)