AuNi(CO)4-阴离子中分散的金属-金属成键可以用和合成键和共用电子成键来描述。

IF 2.7 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-04-03 Epub Date: 2025-03-24 DOI:10.1021/acs.jpca.4c08149

Zhiling Liu, Yonghong Yan, Yufeng Yang, Xiaoyue Yao, Jingmei Jiao, Fuqiang Zhang, Jianfeng Jia, Ya Li

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引用次数: 0

摘要

利用大量选择的阴离子光电子速度图成像光谱结合理论计算，在气相中仔细研究了异双核AuNi(CO)4-配合物。auuni (CO)4-基态具有Au-Ni键结结构，由AuCO片段连接到Ni(CO)3片段的Ni中心组成。综合量子化学研究表明，平衡结构下的AuNi(CO)4-配合物具有分散成键的特征，其中外来金属-金属σ成键可以很好地描述为两个碎片之间的共轭成键和电子共享成键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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 σ bonding may be equally well described with dative bonding as with electron-sharing bonding between two fragments.

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.