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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9764324 | PMC |
| http://dx.doi.org/10.1039/d2dt01694j | DOI Listing |
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