Cooperative dihydrogen activation at a Na(I)2/Mg(I)2 ensemble.

Authors :: Liu, Han-Ying
Neale, Samuel E.
Hill, Michael S.
Mahon, Mary F.
McMullin, Claire L.
Morrison, Benjamin L.
Source :: Chemical Communications; 4/4/2023, Vol. 59 Issue 26, p3846-3849, 4p
Publication Year :: 2023
Abstract: [{SiN<superscript>Dipp</superscript>}MgNa]<subscript>2</subscript> ({SiN<superscript>Dipp</superscript>} = {CH<subscript>2</subscript>SiMe<subscript>2</subscript>N(Dipp)}<subscript>2</subscript>; Dipp = 2,6-i-Pr<subscript>2</subscript>C<subscript>6</subscript>H<subscript>3</subscript>) reacts directly with H<subscript>2</subscript> 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 and interactions between the frontier MOs of both H<subscript>2</subscript> and the tetrametallic core of [{SiN<superscript>Dipp</superscript>}MgNa]<subscript>2</subscript>. [ABSTRACT FROM AUTHOR]