Molecular Inorganic Chemistry, Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
Dalton Trans. 2022 Dec 20;52(1):11-15. doi: 10.1039/d2dt01694j.
Nucleophilic formal gold(-I) and gold(I) complexes are investigated Intrinsic Bond Orbital analysis and Energy Decomposition Analysis, based on density functional theory calculations. The results indicate gold(0) centres engaging in electron-sharing bonding with Al- and B- based ligands. Multiconfigurational (CASSCF) calculations corroborate the findings, highlighting the gap between the electonic structures and the formalism.
基于密度泛函理论计算，研究了亲核性的金（-I）和金（I）配合物。结果表明金（0）中心与基于 Al 和 B 的配体发生电子共享键合。多组态（CASSCF）计算证实了这一发现，突出了电子结构和形式之间的差距。
