@article{12d2fd7c8e204f9999fe98c53178ac0e,
title = "How reduced are nucleophilic gold complexes?",
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.",
author = "Leach, {Isaac F.} and Diego Sorbelli and Leonardo Belpassi and Paola Belanzoni and Havenith, {Remco W.A.} and Klein, {Johannes E. M. N.}",
note = "Funding Information: We wish to thank the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high performance computing cluster. IFL thanks the Dutch Ministry of Education, Culture, and Science (OCW) for his PhD scholarship. JEMNK acknowledges funding from the Netherlands Organisation for Scientific Research (NWO START-UP grant). This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. D.S., L.B. and P.B. thank the Ministero dell'Universit{\`a} e della Ricerca (MUR, project AMIS, through the program “Dipartimenti di Eccellenza −2018-2022′′) for financial support. Publisher Copyright: {\textcopyright} 2022 The Royal Society of Chemistry.",
year = "2023",
doi = "10.1039/d2dt01694j",
language = "English",
volume = "52",
pages = "11--15",
journal = "Dalton Transactions",
issn = "1477-9226",
publisher = "ROYAL SOC CHEMISTRY",
number = "1",
}