How reduced are nucleophilic gold complexes?

Isaac F Leach; Diego Sorbelli; Leonardo Belpassi; Paola Belanzoni; Remco W A Havenith; Johannes E M N Klein

doi:10.1039/d2dt01694j

How reduced are nucleophilic gold complexes?

Dalton Trans. 2022 Dec 20;52(1):11-15. doi: 10.1039/d2dt01694j.

Authors

Isaac F Leach^{1

2}, Diego Sorbelli^{3

4}, Leonardo Belpassi⁴, Paola Belanzoni^{3

4}, Remco W A Havenith^{1

2

5}, Johannes E M N Klein¹

Affiliations

¹ Molecular Inorganic Chemistry, Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands. j.e.m.n.klein@rug.nl.
² Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
³ Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto, 8, 06123 Perugia, Italy.
⁴ CNR Institute of Chemical Science and Technologies "Giulio Natta" (CNR-SCITEC), Via Elce di Sotto, 8, 06123 Perugia, Italy.
⁵ Ghent Quantum Chemistry Group, Department of Chemistry, Ghent University, 9000 Gent, Belgium.

Abstract

Nucleophilic formal gold(-I) and gold(I) complexes are investigated via 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 oxidation state formalism.