教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌WANG, BO-CHENG (瀏覽個人網頁)

標題: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
作品名稱(其他語言)
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
語言英文
ISSN0219-6336
期刊性質國內
收錄於
產學合作
通訊作者
審稿制度
國別中華民國
公開徵稿
出版型式,電子版
相關連結
SDGs
Google+ 推薦功能,讓全世界都能看到您的推薦!