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题名:
Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes
作者: Xu, CQ; Xiong, XG; Li, WL; Li, J
刊名: EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
出版日期: 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
DOI: 10.1002/ejic.201600002
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.
文章类型: 期刊文献
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
ISSN号: 1434-1948
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25799
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
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,2016-01-01(9):1395—1404.
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