期刊論文
| 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 | en |
| ISSN | 0219-6336 |
| 期刊性質 | 國內 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | TWN |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/24928 ) |