DFT-PCM studies of the solvent effects on the absorption properties of DCM

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Title:	DFT-PCM studies of the solvent effects on the absorption properties of DCM
Authors:	王伯昌;Wang, Bo-cheng
Contributors:	淡江大學化學學系
Keywords:	DCM;DFT;DFT-PCM;TD-DFT;maximum absorption wavelength
Date:	2006-12-01
Issue Date:	2009-12-01
Publisher:	World Scientific Publishing
Abstract:	In this paper, we have performed the optimized structures of the red emitting material, 4-(dicyanomethylene)-2-methyl-6-[p-(dimethyl amino) styryl]-4H-pyran (DCM), with different polarity solvent environments by using the density functional theory (DFT) method, B3LYP/6-31G. The time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) have been used to obtain the optical properties in the solvent environment. It has been observed that when the solvent polarity increases, the DCM molecule exhibits the red shift in the maximum absorption wavelength and enhances the oscillator strength (f). The solvent polarity also enhances the electron transfer ability from the electron-donating dimethylamine group (-N(CH3)2) to the electron-withdrawing =C(CN)2 group. The S0 → S1 transition of DCM is found to be π–π. The maximum absorption wavelengths of different solvent environments are found to be consistent with the reported experimental results.
Relation:	Journal of Theoretical and Computational Chemistry 5(4), pp.957-965
DOI:	10.1142/S0219633606002672
Appears in Collections:	[Graduate Institute & Department of Chemistry] Journal Article

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