TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(mu-CO)(3)(beta(5)-Cp)(n) (n=1,2,3)
文献类型：期刊论文
| 作者 | F. J. Li ; C. P. Liu ; C. W. Liu ; K. C. Wu |
| 刊名 | Molecular Physics
 |
| 出版日期 | 2007 |
| 卷号 | 105期号:17-18页码:2251-2257 |
| 关键词 | TDDFT UV-Vis nonlinear optical cyclopentadienyl transition metal nonlinear-optical properties ray crystal-structures nlo responses complexes chemistry approximation equations exchange energy donor |
| ISSN号 | 0026-8976 |
| 中文摘要 | A series of mixed-metal carbonyl clusters, MonIr4-n(mu-CO)(3)(eta(5)-Cp)(n) (n= 1, 2; Cp=C5H4Me, C5HMe4, C5Me5, C5H5), have been investigated using the TDDFT method. The results estimated the medium magnitude of the first static hyperpolarizabilities (beta(tot) similar to 2 x 10(-30)esu) of these tetrahedral mixed-metal clusters, most of which originate from the intra-cluster charge transfer of the metal skeleton consisting of polar metal-metal interactions. No direct contributions of the Cp ligands to the relevant charge transfer were found, but the cooperative effect between the metal centres and Cp ligands impacts the beta. Based on these studies a mixed-metal cluster Mo3Ir(mu-CO)(3)(CO)(7)(eta(5)-Cp)(2) was designed that exhibits enhanced first hyperpolarizability. |
| 语种 | 英语 |
| 公开日期 | 2013-04-01 |
| 源URL | [http://ir.fjirsm.ac.cn/handle/350002/6374]  |
| 专题 | 福建物质结构研究所_中科院福建物质结构研究所_期刊论文 |
| 推荐引用方式 GB/T 7714 | F. J. Li,C. P. Liu,C. W. Liu,et al. TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(mu-CO)(3)(beta(5)-Cp)(n) (n=1,2,3)[J]. Molecular Physics,2007,105(17-18):2251-2257. |
| APA | F. J. Li,C. P. Liu,C. W. Liu,&K. C. Wu.(2007).TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(mu-CO)(3)(beta(5)-Cp)(n) (n=1,2,3).Molecular Physics,105(17-18),2251-2257. |
| MLA | F. J. Li,et al."TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(mu-CO)(3)(beta(5)-Cp)(n) (n=1,2,3)".Molecular Physics 105.17-18(2007):2251-2257. |
入库方式： OAI收割
来源：福建物质结构研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。