Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with α-Diimine Ligands: A Computational Study

A series of dinuclear alkaline earth metal (Ae) structures Na 2 (CHNH) 2 Ae–Ae(CHNH) 2 ( 1 – 5 ) and (CHNH) 2 Ae–Ae(CHNH) 2 ( 6 – 10 ) containing Ae–Ae bonds were optimized using density functional theory (DFT) and hybrid Hatree-Fock/DFT methods. The geometric and NBO analyses indicate that there are covalent Ae–Ae bonds in these α-diimine-stabilized structures, which have been further investigated by NBO second-order interaction and bond dissociation energetic examinations.