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Their similarity with Group\u200514 dimetallenes and other metal\u2010aluminyl complexes suggests that their reactivity with small molecules beyond carbon dioxide could be accessed. In this work, the reactivity of the [<jats:sup>t<\/jats:sup>Bu<jats:sub>3<\/jats:sub>PAuAl(NON)] (NON=4,5\u2010bis(2,6 diisopropylanilido)\u20102,7\u2010ditert\u2010butyl\u20109,9\u2010dimethylxanthene) complex towards water, ammonia, sulfur dioxide and nitrous oxide is computationally explored. The reaction mechanisms computed for each substrate strongly suggest that all activation processes are in principle experimentally feasible. Electronic structure analysis highlights that, in all cases, the reactivity is driven by the presence of the poorly polarized electron\u2010sharing gold\u2010aluminyl bond, which induces a radical\u2010like reactivity of the complex towards all the substrates. A flat topology of the potential energy surface (PES) has been found for the reaction with N<jats:sub>2<\/jats:sub>O, where two almost isoenergetic transition states can be located along the same reaction coordinate with different geometries, suggesting that the N<jats:sub>2<\/jats:sub>O binding mode may not be a good indicator of the nature of N<jats:sub>2<\/jats:sub>O activation in a cooperative bimetallic reactivity. In addition, the catalytic potentialities of these complexes have been explored in the framework of nitrous oxide reduction. The study reveals that the [<jats:sup>t<\/jats:sup>Bu<jats:sub>3<\/jats:sub>PAuAl(NON)] complex might be an efficient catalyst towards oxidation of phosphines (and boranes) via N<jats:sub>2<\/jats:sub>O reduction. These findings underline recurring trends in the novel chemistry of gold\u2010aluminyl complexes and call for experimental feedbacks.<\/jats:p>","DOI":"10.1002\/chem.202203584","type":"journal-article","created":{"date-parts":[[2023,1,20]],"date-time":"2023-01-20T04:20:21Z","timestamp":1674188421000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Widening the Landscape of Small Molecule Activation with Gold\u2010Aluminyl Complexes: A Systematic Study of E\u2212H (E=O, N) Bonds, SO<sub>2<\/sub> and N<sub>2<\/sub>O Activation"],"prefix":"10.1002","volume":"29","author":[{"given":"Diego","family":"Sorbelli","sequence":"first","affiliation":[{"name":"Department of Chemistry Biology and Biotechnologies University of Perugia  Via Elce di Sotto, 8 06123 Perugia Italy"},{"name":"CNR Institute of Chemical Science and Technologies \u201cGiulio Natta\u201d (CNR-SCITEC)  Via Elce di Sotto, 8 06123 Perugia 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