biostudies-literatureUnknown14(4)Sorbelli DThe computational study of an unprecedented reactivity of coinage metal-aluminyl complexes with dihydrogen is reported. In close resemblance to group 14 dimetallenes and dimetallynes, the complexes are predicted to activate H₂ under mild conditions. Two different reaction pathways are found disclosing a common driving force, <i>i.e.</i>, the nucleophilic behavior of the electron-sharing M-Al (M = Cu, Ag, Au) bond, which enables a cooperative and diradical-like mechanism. This mode of chemical reactivity emerges as a new paradigm for dihydrogen activation and calls for experimental feedback.Chemical science889-896https://www.ebi.ac.uk/biostudies/studies/S-EPMC9890964biostudies-literatureRadical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry.PMC9890964Belpassi LSorbelli DBelanzoni PfalseRadical-like reactivity for dihydrogen activation by coinage metal-aluminyl complexes: computational evidence inspired by experimental main group chemistry.The computational study of an unprecedented reactivity of coinage metal-aluminyl complexes with dihydrogen is reported. In close resemblance to group 14 dimetallenes and dimetallynes, the complexes are predicted to activate H₂ under mild conditions. Two different reaction pathways are found disclosing a common driving force, <i>i.e.</i>, the nucleophilic behavior of the electron-sharing M-Al (M = Cu, Ag, Au) bond, which enables a cooperative and diradical-like mechanism. This mode of chemical reactivity emerges as a new paradigm for dihydrogen activation and calls for experimental feedback.2023-01-01T00:00:00Z2023 Jan2025-04-04T12:56:11.739Z2025-04-04T12:56:11.739ZS-EPMC98909643675572210.1039/d2sc05815d