Study of the selectivity of the complexation of new aminomethyl-Phosphonic cyclopendants by theoretical conforma tional analysis

The results of a theoretical conformational analysis of two new organophosphorus chelating agents, which are derivatives of cyclic polyamines belonging to the cyclopendant class, have been presented. The study of the complexing properties with respect to transition metals and group-II metals revealed that one of the chelating agents displays high selectivity with respect to metal cations and that its analog is less selective, but forms very strong complexes with ions of heavy metals. In this context it seemed of interest to evaluate the role of the steric factor in the complexation selectivity. The calculation was carried out in the framework of the method of atom-atom potential functions. The results of the calculations were compared with experimental data on the stability of the complexes with 14 cations, and conclusions regarding the behavior of these ligands in complexation reactions have been drawn.Deceased.Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 21, No. 6, pp. 660–669, November–December, 1985.