| 四-(叔丁基)-四氮杂卟啉金属配合物的振动光谱和DFT计算 |
| |
| 引用本文： | 卢同同,高慧玲,何天敬,刘凡镇,陈东明.四-(叔丁基)-四氮杂卟啉金属配合物的振动光谱和DFT计算[J].化学物理学报,2010,23(5):573-581. |
| |
| 作者姓名： | 卢同同 高慧玲 何天敬 刘凡镇 陈东明 |
| |
| 作者单位： | 中国科学技术大学化学物理系，合肥230026;中国科学技术大学化学物理系，合肥230026;中国科学技术大学化学物理系，合肥230026;中国科学技术大学化学物理系，合肥230026;中国科学技术大学化学物理系，合肥230026 |
| |
| 摘 要： | 测量了四-(叔丁基)-四氮杂卟啉金属配合物(MT(tBu)TAP,M=Cu, Co, Ni, Zn)的拉曼和红外光谱. 在B3LYP理论水平上计算了其基态结构和振动光谱，基于计算结果对观察到的拉曼谱带进行了详细的指认. 考察了拉曼和红外谱带频率变化与四氮杂卟啉环结构的关系. 随着环内核尺寸的减小，CβCβ′伸缩振动(Ag)、CαNm反对称伸缩振动(Ag)、以及CαNm对称伸缩振动(Bg) 的频率线性地增加，其中后两者对环内核尺寸的变化更为敏感.
|
| 关 键 词： | 四氮杂卟啉，拉曼光谱，分子振动，DFT |
| 收稿时间： | 2010/4/30 0:00:00 |
Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines |
| |
| Tong-tong Lu,Hui-ling Gao,Tian-jing He,Fan-chen Liu and Dong-ming Chen.Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra-(tert-butyl)-tetra-azaporphyrines[J].Chinese Journal of Chemical Physics,2010,23(5):573-581. |
| |
| Authors: | Tong-tong Lu Hui-ling Gao Tian-jing He Fan-chen Liu and Dong-ming Chen |
| |
| Institution: | Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China |
| |
| Abstract: | |
| |
| Keywords: | Tetraazaporphyrin Raman spectrum Molecular vibration Density functional theory |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
