CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
On the gold-ligand covalency in linear [AuX2](-) complexes
Xiong, XG; Wang, YL; Xu, CQ; Qiu, YH; Wang, LS; Li, J
2015
Source PublicationDALTON TRANSACTIONS
Volume44Issue:12Pages:5535—5546
Subtype期刊文献
AbstractGold compounds, clusters, and nanoparticles are widely used as catalysts and therapeutic medicines; the interactions between gold and its ligands in these systems play important roles in their chemical properties and functionalities. In order to elucidate the nature of the chemical interactions between Au(I) and its ligands, herein we use several theoretical methods to study the chemical bonding in a variety of linear [AuX2](-) complexes, where X = halogen atoms (F, Cl, Br, I, At and Uus), H, OH, SH, OCH3, SCH3, CN and SCN. It is shown that the most important bonding orbitals in these systems have significant contributions from the Au sd hybridized atomic orbitals. The ubiquitous linear or quasi-linear structures of [AuX2](-) are attributed to the well-balanced optimal overlap in both s and p bonding orbitals and minimal repulsion between the two negatively charged ligands. The stability of these complexes is related to the covalency of the Au-X bond and a periodic trend is found in the evolution of covalency along the halogen group ligands. The special stability of [Au(CN)(2)](-) is a result of strong covalent and ionic interactions. For the superheavy element Uus, the covalency of Au-Uus is enhanced through the spin-orbit interactions.
KeywordCorrelated Molecular Calculations Coupled-cluster Calculations Order Regular Approximation Natural Resonance Theory Consistent Basis-sets Convergent Basis-sets Gaussian-basis Sets Theoretical Chemistry Electronic-structure Superheavy Elements
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24513
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Xiong, XG,Wang, YL,Xu, CQ,et al. On the gold-ligand covalency in linear [AuX2](-) complexes[J]. DALTON TRANSACTIONS,2015,44(12):5535—5546.
APA Xiong, XG,Wang, YL,Xu, CQ,Qiu, YH,Wang, LS,&Li, J.(2015).On the gold-ligand covalency in linear [AuX2](-) complexes.DALTON TRANSACTIONS,44(12),5535—5546.
MLA Xiong, XG,et al."On the gold-ligand covalency in linear [AuX2](-) complexes".DALTON TRANSACTIONS 44.12(2015):5535—5546.
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