Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives
文献类型：期刊论文
| 作者 | Li, MY ; Zhu, YJ ; Ai, XC ; Sun, MT ; Zhang, JP |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2008 |
| 卷号 | 29期号:11页码:2277 |
| 关键词 | EXCITED-STATE AZULENE CYCLOHEPTIMIDAZOLES MOLECULES |
| ISSN号 | 0251-0790 |
| 通讯作者 | Chen, MD (reprint author), Dalian Univ Technol, Sch Chem Engn, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China. |
| 中文摘要 | 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). |
| 收录类别 | SCI |
| 语种 | 中文 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/45646]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, MY,Zhu, YJ,Ai, XC,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. |
| APA | Li, MY,Zhu, YJ,Ai, XC,Sun, MT,&Zhang, JP.(2008).Theoretical Studies on Electronic Structures and Spectroscopic Properties of 1,3-Diazaazulene Derivatives.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(11),2277. |
| MLA | Li, MY,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. |
入库方式： OAI收割
来源：物理研究所
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