Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen-Halogen Bonds

doi:10.1021/acs.inorgchem.6b01110

	Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen-Halogen Bonds
	Lu, HJ; Wang, YX; Wang, CZ; Chen, LH; Shi, WQ; Juan, DW; Chai, ZF; Albrecht-Schmitt, TE; Wang, S; Wang CZ(王聪芝)
刊名	INORGANIC CHEMISTRY
	2016
卷号	55 期号:17 页码:8570-8575
DOI	10.1021/acs.inorgchem.6b01110
通讯作者	石伟群
文献子类	期刊论文
英文摘要	A unique two-dimensional inorganic cationic network with the formula [Th3O2(IO3)(5)(OH)(2)]Cl was synthesized hydrothermally. Its crystal structure can best be described as positively charged slabs built with hexanuclear thorium clusters connected by iodate trigonal pyramids. Additional chloride anions are present in the interlayer spaces but surprisingly are not exchangeable, as demonstrated by a series of CrO42- uptake experiments. This is because all chloride anions are trapped by multiple strong halogen halogen interactions with short Cl I bond lengths ranging from 3.134 to 3.333 angstrom, forming a special Cl-centered trigonal-pyramidal polyhedron as a newly observed coordination mode for halogen bonds. Density functional theory calculations clarified that electrons transformed from central Cl atoms to I atoms, generating a halogen halogen interaction energy with a value of about -8.3 kcal mol(-1) per Cl center dot center dot center dot I pair as well as providing a total value of -57.9 kcal mol(-1) among delocalized halogen-halogen bonds, which is a new record value reported for a single halogen atom. Additional hydrogen-bonding interaction is also present between Cl and OH, and the interaction energy is predicted to be -8.1 kcal mol(-1), confirming the strong total interaction to lock the interlayer Cl anions.
WOS关键词	METAL-ORGANIC FRAMEWORK ; ANION-EXCHANGE ; CRYSTAL-STRUCTURES ; DIMETHYL ETHER ; CHARGE-DENSITY ; CL ; BR ; COORDINATION ; COMPLEXES ; CHEMISTRY
语种	英语
WOS记录号	WOS:000382713900041
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260392]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Lu, HJ,Wang, YX,Wang, CZ,et al. Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen-Halogen Bonds[J]. INORGANIC CHEMISTRY,2016,55(17):8570-8575.
APA	Lu, HJ.,Wang, YX.,Wang, CZ.,Chen, LH.,Shi, WQ.,...&石伟群.(2016).Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen-Halogen Bonds.INORGANIC CHEMISTRY,55(17),8570-8575.
MLA	Lu, HJ,et al."Two-Dimensional Inorganic Cationic Network of Thorium Iodate Chloride with Unique Halogen-Halogen Bonds".INORGANIC CHEMISTRY 55.17(2016):8570-8575.