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The possibility of formation of heteroligand (6,6,6,6)-macrotetracyclic chelate complexes of 3d-elements (M = Cr, Mn, Fe) with trans-dibenzoporphyrazine as the (N,N,N,N)-donor ligand and two O2− anions was studied in terms of the density functional theory. The OPBE/TZVP method predicts complexation only in the systems with M = Cr, Fe. According to B3PW91/TZVP calculations, all the 3d-elements studied can form complexes with the structure of a slightly distorted octahedron and planar chelate site MN4. All six-membered metal chelate rings in the complexes are identical to one another. The key bond lengths, bond angles, and non-bond angles in the complexes were determined and the corresponding standard enthalpies, entropies, and Gibbs energies of formation were calculated. [ABSTRACT FROM AUTHOR]

Molecular structure calculations of heteroligand (6666)macrotetracyclic metal (MIV) chelates (M = Fe, Co, Ni, Cu) with trans-di[benzo]porphyrazine as the (N,N,N,N)-donor ligand and two F− anions were carried out at the OPBE/TZVP level of density functional theory. The key bond lengths, bond angles, and non-bond angles in the complexes were determined and corresponding standard enthalpies, entropies, and Gibbs energies of formation were calculated. All complexes have slightly distorted tetrahedral structures. The complex-forming agent MIV lies in the plane formed by the donor nitrogen atoms. The metal—nitrogen bonds are usually pair-wise equal. The six-membered metal chelate rings in the complexes are identical to one another from the standpoint of both the sum and set of the bond angles. [ABSTRACT FROM AUTHOR]

For the first time the adducts of 2-amino-I-methylbenzimidazole (L) with cobalt, copper, and zinc chelates based on 2-tosylamino-N-salicylideneaniline were electrochemically synthesized, and the properties and structures of these adducts were studied. According to the IR andH NMR spectral data on the adducts obtained and X-ray structural analysis of the copper complex, the adducts of composition mL · ML' · nHO (m = 1 or 2; n = 0, 1, or 2) contain the L moiety bonded to the metal atom through the pyridine-type N atom of the imidazole ring. [ABSTRACT FROM AUTHOR]