Theoretical study of stability of oxocarbon and pseudooxocarbon dianions complexes with earth alkaline metals

The structure and bonding of oxocarbons have been investigated extensively [1]. In the structure of this group of molecules the carbon atoms are attached to carbonyl or enolic oxygens[2]. In this research work, the thermochemical stability of complexes of oxocarbon and pseudooxocarbon dianions with three alkaline metals were investigated. All structures were optimized with DFT in ground state with basis set 6-311 ++G (d,p)(LSDA) level. Method of DFT with basis set 6-311 ++G (d,p)(LSDA) has been employed in searching stability for all structures. The Gibss free energies and kp were calculated. The results showed that the complexes of these compounds with beryllium cation is the most stable one in compare with others. It means that the stability of these compounds increase in response to decrease of cation size.