Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes

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	Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes
	Xu, CQ; Xiong, XG; Li, WL; Li, J
刊名	EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
	2016
期号	9 页码:1395—1404
关键词	TRANSITION-METAL-COMPLEXES NATURAL RESONANCE THEORY ELECTRONIC-STRUCTURE BASIS-SETS POPULATION ANALYSIS GOLD NANOPARTICLES SUPERHEAVY ELEMENT ORGANIC-REACTIONS CHEMICAL VALENCE OXIDATION-STATES
ISSN号	1434-1948
通讯作者	Li, J (reprint author), Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China. ; Li, J (reprint author), Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China.
英文摘要	Covalency and ionicity are key concepts in chemical science. Here we report a systematic investigation of the electronic structures and chemical bonding of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) to illustrate the periodicity and covalency of the group 11 binary compounds. Various modern chemical bonding theories have been utilized to analyze the interactions between the metal ions and ligands. The energy decomposition approach (EDA) results suggest that the strength of the metal-ligand bonding in [MX2](-) increases from Cu to Rg. Both relativistic effects and electron correlation play vital roles in the periodicity and enhancement of covalency in the heavier binary complexes. A gradual transition from Cu-X bonding with apparent ionic character to Rg-X bonding with relatively strong covalent character has been revealed from the chemical bonding analyses. The covalency of the M-X bond is enhanced by the strong relativistic effects of the metal and the decreased electronegativity of the ligands. In all the complexes studied, the monovalent metal(I) atoms interact with the neighboring atoms through significant s-d hybridizations. Spin-orbit coupling is found to be significant in [RgX(2)](-), and the splitting energy of the spinors is as large as 2.5 eV.
收录类别	SCI
语种	英语
WOS记录号	WOS:000373125700013
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/25799]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Xu, CQ,Xiong, XG,Li, WL,et al. Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2016(9):1395—1404.
APA	Xu, CQ,Xiong, XG,Li, WL,&Li, J.(2016).Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes.EUROPEAN JOURNAL OF INORGANIC CHEMISTRY(9),1395—1404.
MLA	Xu, CQ,et al."Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes".EUROPEAN JOURNAL OF INORGANIC CHEMISTRY .9(2016):1395—1404.