Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives
文献类型：期刊论文
| 作者 | Li Man-Yu1,2; Zhu Yun-Ji1; Ai Xi-Cheng1; Sun Meng-Tao3; Zhang Jian-Ping1 |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2008-11-10 |
| 卷号 | 29期号:11页码:2277-2280 |
| 关键词 | Intra-molecular Charge Transfer Transition Density (Td) Charge Difference Density (Cdd) Electron-hole Coherence 1 3-diazaazulene Derivative |
| ISSN号 | 0251-0790 |
| 英文摘要 | The geometries of four different kinds of 1, 3-diazaazulene derivatives were fully optimized with Density Function Theory(DFT) at B3LYP/6-31G(d) level, on basis of which the energies of frontlier molecular orbitals and the energy gap were investigated and the electronic transition properties were calculated with time-dependent DFT(TD-DFT) at the same level. The excited-state properties and the intra-molecular charge transfer(ICT) character were investigated with the two-dimensional (2D) and three-dimensional (3D) real space space analysis methods. The electron-hole coherence is investigated with 2D contour plots of transition density matrix. The orientation and strengths of absorptive transition dipole moment are obtained by, 3D transition density (TD). The ICT orientations are obtained with 3D charge difference density(CDD). |
| 语种 | 英语 |
| WOS记录号 | WOS:000261462700033 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/65033]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ai Xi-Cheng |
| 作者单位 | 1.Renmin Univ China, Coll Sci, Dept Chem, Beijing 100872, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 3.Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Man-Yu,Zhu Yun-Ji,Ai Xi-Cheng,et al. Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2008,29(11):2277-2280. |
| APA | Li Man-Yu,Zhu Yun-Ji,Ai Xi-Cheng,Sun Meng-Tao,&Zhang Jian-Ping.(2008).Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(11),2277-2280. |
| MLA | Li Man-Yu,et al."Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 29.11(2008):2277-2280. |
入库方式： OAI收割
来源：化学研究所
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