期刊論文
| 學年 | 101 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2013-03-01 |
| 作品名稱 | Photo-physical Properties of N-methyl-3,4-fulleropyrrolidine and Its Derivatives: A DFT and TD-DFT Investigation |
| 作品名稱（其他語言） | |
| 著者 | Tai, Chin-Kuen; Hsieh, Wei-Yi; Yeh, Pao-Ling; Chiu, Houn-Lin; Wang, Bo-Cheng |
| 單位 | 淡江大學化學學系 |
| 出版者 | Oxford: Wiley-Blackwell Publishing Ltd |
| 著錄名稱、卷期、頁數 | Journal of the Chinese Chemical Society 60(3), pp.235–344 |
| 摘要 | A series of N-methyl-3,4-fulleropyrrolidine (NMFP) derivatives were designed by selecting different π-conjugated linkers and electron-donating groups as D-π-A and D-A systems. The optimised structures and photo-physical properties of NMFP and its derivatives have been determined using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods with the B3LYP functional and the 6-31G basis set. According to the computation analysis, both the π-conjugated linkers and the electron-donating groups can influence the electronic and photo-physical properties of the NMFP derivatives. Our calculated results demonstrated that the electron-donating groups, with significant electron-donating ability, had the tendency to increase the highest occupied molecular orbital (HOMO) energy. The π-conjugated linkers with lower resonance energy decreased the lowest occupied molecular orbital (LUMO) energy and caused a significant decrease in the energy gap (Eg) between the EHOMO and ELUMO. A Natural Bond Orbital (NBO) analysis examines the effect of the electron-donating group, π conjugated linker, and electron-withdrawing group for these NMFP derivatives. For the NMFP derivatives, a projected density of state (PDOS) analysis demonstrated that the electron density of HOMO and LUMO are concentrated on the electron-donating group and the π-conjugated linker, respectively. A TD-DFT/B3LYP calculation was performed to calculate the electronic absorption spectra of these NMFP derivatives. Both the electron-donating group and the π-conjugated linker contribute to the major absorption peaks, which are assigned as HOMO to LUMO transitions and are red-shifted relative to those of non-substituted NMFP. |
| 關鍵字 | NMFP derivatives;Substituted effect;Electron-donating ability;Resonance energy;DFT/B3LYP;TD-DFT/B3LYP |
| 語言 | en |
| ISSN | 2192-6549 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Wang, Bo-Cheng |
| 審稿制度 | 是 |
| 國別 | GBR |
| 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/987654321/80542 ) |