Cooperative dihydrogen activation at a Na(i)2/Mg(i)2 ensemble. Issue 26 (8th March 2023)

• Record Type: Journal Article
• Authors: Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.; Morrison, Benjamin L.
• Is Part Of: Chemical communications. Volume 59:Issue 26(2023)
• Page Start: 3846
• Page End: 3849
• Publication Date: 2023-03-08
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d3cc00710c
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : [{SiN Dipp }MgNa]2 ({SiN Dipp } = {CH2 SiMe2 N(Dipp)}2 ; Dipp = 2, 6-i-Pr2 C6 H3 ) reacts directly with H2 in a process, which computational studies suggest, is dictated by the frontier MOs of both H2 and the low oxidation state s-block assembly. Abstract : [{SiN Dipp }MgNa]2 ({SiN Dipp } = {CH2 SiMe2 N(Dipp)}2 ; Dipp = 2, 6-i-Pr2 C6 H3 ) 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 and interactions between the frontier MOs of both H2 and the tetrametallic core of [{SiN Dipp }MgNa]2 .