Structural and theoretical investigations of the Rh(III) and Co(III) complexes containing symmetrical edta-type ligands with mixed carboxylate and diamine rings: Quantum-mechanical/NBO insight into stability of geometrical isomers

Results of detailed structural distortion analysis of [M(edta-type)]− complexes in relation to their geometry combined with DFT/NBO calculations (B3LYP/SDD, M06/SDD, MP2/SDD) indicate the probability of formation of the trans(O6)-[Rh(1,3-pddadp)]− complex and exclude possibility of the trans(O6)-[Co(eddadp)]− to be prepared.