DFT-PCM studies of the solvent effects on the absorption properties of DCM
學年 95
學期 1
出版(發表)日期 2006-12-01
作品名稱 DFT-PCM studies of the solvent effects on the absorption properties of DCM
著者 王伯昌; Wang, Bo-cheng
單位 淡江大學化學學系
出版者 World Scientific Publishing
著錄名稱、卷期、頁數 Journal of Theoretical and Computational Chemistry 5(4), pp.957-965
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.
關鍵字 DCM;DFT;DFT-PCM;TD-DFT;maximum absorption wavelength
語言 en
ISSN 0219-6336
期刊性質 國內
國別 TWN
出版型式 ,電子版

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/24928 )