Theoretical conformational analysis of cyclopendant organophosphorus chelating agents,derivatives of cyclam

Results are presented from conformational analysis of new organophosphorus ligands, derivatives of cyclam. The calculations were performed within the framework of the molecular mechanics method. For the ligands investigated, the strain energy in complexes with metal cations was estimated. The appearance of maximal dentaticity is limited to high levels of energy. Corresponding to the optimal structure of the complex with participation of phosphoryl groups in coordination is the pentadentate ligand contour. The desired topology of a hexadentate complex is possible for a ligand with an extended phosphoryl group. Conclusions are drawn regarding the stability of the complexes, the selectivity of action, and the hypothetical structure.Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 26, No. 2, pp. 184–190, March–April, 1990.