Decentralized Metal-Metal Bonding in the AuNi(CO)4 - Anion Described Equally Well with Dative Bonding as with Electron-Sharing Bonding

被引：0

作者：

Liu, Zhiling ^{[1
]}

Yan, Yonghong ^{[1
]}

Yang, Yufeng ^{[1
]}

Yao, Xiaoyue ^{[1
]}

Jiao, Jingmei ^{[1
]}

Zhang, Fuqiang ^{[1
]}

Jia, Jianfeng ^{[1
]}

Li, Ya ^{[2
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Taiyuan 030031, Shanxi, Peoples R China

[2] Shanxi Normal Univ, Sch Geog Sci, Taiyuan 030031, Shanxi, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2025年 / 129卷 / 13期

关键词：

ENERGY DECOMPOSITION SCHEME; AB-INITIO PSEUDOPOTENTIALS; BASIS-SETS; CHEMICAL VALENCE; ATOMS; APPROXIMATION; SPECTROSCOPY; ACTIVATION; ORBITALS; COVALENT;

D O I：

10.1021/acs.jpca.4c08149

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The heterodinuclear AuNi(CO)4 - complex is scrutinized in the gas phase by using mass-selected anionic photoelectron velocity-map imaging spectroscopy in conjunction with theoretical computations. The ground state of AuNi(CO)4 - is characterized to have an Au-Ni bonded structure, consisting of an AuCO fragment attached to the Ni center of the Ni(CO)3 fragment. Comprehensive quantum chemical studies reveal that the AuNi(CO)4 - complex at equilibrium structure features a decentralized bonding scenario, where the exotic metal-metal sigma bonding may be equally well described with dative bonding as with electron-sharing bonding between two fragments.

引用

页码：2998 / 3006

页数：9

共 79 条

[1] SOME PI-CYCLOPENTADIENYL-MOLYBDENUM AND PI-CYCLOPENTADIENYL-TUNGSTEN CARBONYLS [J].