Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study

	Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study
	Q. H. Li ; R. J. Sa ; C. P. Liu ; K. C. Wu
刊名	Journal of Physical Chemistry A
	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
内容类型	期刊论文
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.