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

Bibliographical note

We thank the EPSRC (EP/R020752/1) for support of this research. This research made use of the Balena and Anatra High Performance Computing (HPC) Services at the University of Bath. (University of Bath, Research Computing Group, DOI: 10.15125/b6cd-s854).


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