期刊論文
| 學年 | 100 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2012-01-01 |
| 作品名稱 | Photophysical properties of arylcarbonitrile derivatives: Synthesis, absorption and emission spectra, and quantum chemical studies |
| 作品名稱（其他語言） | |
| 著者 | Shigemitsu, Yasuhiro; Wang, Bo-Cheng; Nishimura, Yasuhisa; Tominaga, Yoshinori |
| 單位 | 淡江大學化學學系 |
| 出版者 | Kidlington: Pergamon |
| 著錄名稱、卷期、頁數 | Dyes and Pigments 92(1), pp.580–587 |
| 摘要 | A new series of aromatic cyanovinyl compounds were synthesized via one-pot reactions of tri- or tetracyanoethylenes with nucleophilic reagents. The ground-state geometries and UV–vis absorption spectra of the compounds were computationally analyzed by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, respectively. None of the compounds were fluorescent in solution, but some showed intense emission in the solid state. The first excited singlet states (S1) potential energy surfaces (PESs) were explored using complete active space SCF (CASSCF) calculations for the compounds in order to elucidate nonradiative decay mechanism that takes into account the involvement of conical intersections (CI). |
| 關鍵字 | Aromatic cyanovinyl compounds; DFT; CASSCF; Electronic spectra; Fluorescence spectra; Conical Intersections |
| 語言 | en |
| ISSN | 0143-7208 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Shigemitsu, Yasuhiro |
| 審稿制度 | 是 |
| 國別 | GBR |
| 公開徵稿 | |
| 出版型式 | 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/76963 ) |