Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study
文献类型：期刊论文
| 作者 | Q. H. Li ; R. J. Sa ; C. P. Liu ; K. C. Wu |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2007-08 |
| 卷号 | 111期号:32页码:7925-7932 |
| 关键词 | nonlinear-optical-properties transition-metal-complexes heteronuclear bimetallic complexes correct asymptotic-behavior density-functional schemes quadratic hyperpolarizabilities acceptor groups electron-donor clusters ligand |
| ISSN号 | 1089-5639 |
| 中文摘要 | The first hyperpolarizability of two tungsten-carbonyl complexes, tungsten pentacarbonyl pyridine and tungsten pentacarbonyl trans-1,2-bis(4-pyridyl)-ethylene, has been studied by the high-level TDDFT method. The consideration of the solvent effect and intermolecular pi-pi weak interaction in the calculations quantitatively improve the final result of both the electronic excitations and the first hyperpolarizabilities. By using the orbital decomposition scheme (J. Phys. Chem. A 2006, 110, 1014-1021), the NLO mechanisms of these two complexes have been ascribed to the dominant contribution from the metal-to-ligand charge transfer, with HOMO -> LUMO character, and the indispensable contribution from the intraligand charge transfer as well. A supplementary formula has been proposed to implement the orbital-pair transition analysis. This study reports the significant influences of solvation and intermolecular interactions on the first hyperpolarizabilities of organometallic NLO chromophores. |
| 语种 | 英语 |
| 公开日期 | 2013-04-01 |
| 源URL | [http://ir.fjirsm.ac.cn/handle/350002/6400]  |
| 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 | Q. H. Li,R. J. Sa,C. P. Liu,et al. Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study[J]. Journal of Physical Chemistry A,2007,111(32):7925-7932. |
| APA | Q. H. Li,R. J. Sa,C. P. Liu,&K. C. Wu.(2007).Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study.Journal of Physical Chemistry A,111(32),7925-7932. |
| MLA | Q. H. Li,et al."Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study".Journal of Physical Chemistry A 111.32(2007):7925-7932. |
入库方式： OAI收割
来源：福建物质结构研究所
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