Cooperative Dihydrogen Activation at a Na(I)2/Mg(I)2 Ensemble

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[{SiNDipp}MgNa]2 ({SiNDipp} = {CH2SiMe2N(Dipp)}2; Dipp = 2,6-i-Pr2C6H3) reacts directly with H2 to provide a heterobimetallic hydride. Although the transformation is complicated by the simultaneous disproportionation of magnesium, computational density functional theory (DFT) studies suggest that this reactivity is initiated by orbitally-constrained σMg–Mg → σ*H–H and σH–H → n*Na(3s) interactions between the frontier MOs of both H2 and the tetrametallic core of [{SiNDipp}MgNa]2.
Original languageEnglish
Pages (from-to)3846-3849
Number of pages4
JournalChemical communications (Cambridge, England)
Issue number26
Early online date28 Mar 2023
Publication statusPublished - 4 Apr 2023


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