Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core

	Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core
	Tong J ; Li Y ; Wu D ; Wu ZJ
刊名	inorganic chemistry
	2012
卷号	51 期号:11 页码:6081-6088
关键词	ELECTRON PROPAGATOR CALCULATIONS HYPERVALENT 1ST-ROW MOLECULES IONIZATION ENERGIES AB-INITIO SEMIDIRECT ALGORITHMS ALKALI-METAL TETRA-OXYGEN CLUSTERS SALTS ATOMS
ISSN号	0020-1669
通讯作者	wu d
中文摘要	a new series of polynuclear superalkali cations yli3+ (y = co3, so3, so4, o-4, and o-5) has been created when the central group is surrounded by alkali atoms. the structural characteristics and stabilities of these systems are provided on the basis of ab initio methods. in the lowest-energy structure of the co3li3+, so3li3+, and so4li3+ cations, the central y (y = co3, so3, and so4) group features a slight distortion. the global minima of o4li3+ and o5li3+ are of the forms o-2(-)(li+)(3)o-2(-) and o-2(-)(li+)(3)o-3(-), respectively, both of which contain two monovalent ion units. the structural integrity of the central y group and the arrangement of the lithium ligands are two influencing factors on the vertical electron affinities (ea(vert)) for the yli3+ species. the yli3+ cation, with its lithium ligands being distributed evenly or far from each other, tends to exhibit a low ea(vert) value, whereas a greater extent of cleavage of the central y group leads to a higher ea(vert) value and even makes some species lose their superalkali nature.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000304728500013
公开日期	2013-05-20
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/48107]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Tong J,Li Y,Wu D,et al. Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core[J]. inorganic chemistry,2012,51(11):6081-6088.
APA	Tong J,Li Y,Wu D,&Wu ZJ.(2012).Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core.inorganic chemistry,51(11),6081-6088.
MLA	Tong J,et al."Theoretical Study on Polynuclear Superalkali Cations with Various Functional Groups as the Central Core".inorganic chemistry 51.11(2012):6081-6088.