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

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/24928

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題名:	DFT-PCM studies of the solvent effects on the absorption properties of DCM
作者:	王伯昌;Wang, Bo-cheng
貢獻者:	淡江大學化學學系
關鍵詞:	DCM;DFT;DFT-PCM;TD-DFT;maximum absorption wavelength
日期:	2006-12-01
上傳時間:	2009-12-01
出版者:	World Scientific Publishing
摘要:	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.
關聯:	Journal of Theoretical and Computational Chemistry 5(4), pp.957-965
DOI:	10.1142/S0219633606002672
顯示於類別:	[化學學系暨研究所] 期刊論文

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