Binuclear Alkaline Earth Metal Compounds (Be, Mg, Ca, Sr, Ba) with 伪-Diimine Ligands: A Computational Study
文摘
A series of dinuclear alkaline earth metal (Ae) structures Na2[(CHNH)2Ae鈥揂e(CHNH)2] (1鈥?b>5) and (CHNH)2Ae鈥揂e(CHNH)2 (6鈥?b>10) containing Ae鈥揂e 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鈥揂e bonds in these 伪-diimine-stabilized structures, which have been further investigated by NBO second-order interaction and bond dissociation energetic examinations.