Assessment of density functionals for the investigation of iridium(III) complexes

doi:10.1016/j.theochem.2008.04.033

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	Assessment of density functionals for the investigation of iridium(III) complexes
	Nie, Daobo; Liu, Zhiwei; Bian, Zuqiang; Huang, Chunhui
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2008-07-30
卷号	861 期号:1-3 页码:97-102
关键词	Iridium Complexes Density Functional Theory Uniform Electron Gas Limit
ISSN号	0166-1280
DOI	10.1016/j.theochem.2008.04.033
英文摘要	The ground state geometries of 12 phosphorescent iridium(III) complexes have been optimized using four widely used hybrid density functionals B3LYP, PBE1PBE, mPW1PW91 and MPWB1K in combination with the standard basis sets (LANL2DZ for iridium and 6-31 G(d) for the other atoms). PBE1PBE, mPW1PW91 and MPWB1K yield better results than B3LYP when comparing with crystal structures. The incorporation of exact exchange in the hybrid density functionals significantly reduces the errors. By comparing the geometries obtained with different combinations of exchange-correlation functionals, we find that the choice of the correlation functional is much more important than the exchange functional. The functionals which satisfy the uniform electron gas limit in the correlation functional perform much better than those do not. More systematic tests suggest that the performances of density functionals are mainly affected by the admixture of exact exchange and the choice of correlation functionals. The basis set effect was also tested. It is suggested that the standard basis set used in this study, LANL2DZ for iridium and 6-31G(d) for main group atoms, could provide comparable accuracy as large basis sets. (C) 2008 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000257956700015
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/63879]
专题	中国科学院化学研究所
通讯作者	Bian, Zuqiang
作者单位	Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Nie, Daobo,Liu, Zhiwei,Bian, Zuqiang,et al. Assessment of density functionals for the investigation of iridium(III) complexes[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,861(1-3):97-102.
APA	Nie, Daobo,Liu, Zhiwei,Bian, Zuqiang,&Huang, Chunhui.(2008).Assessment of density functionals for the investigation of iridium(III) complexes.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,861(1-3),97-102.
MLA	Nie, Daobo,et al."Assessment of density functionals for the investigation of iridium(III) complexes".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 861.1-3(2008):97-102.