MOLECULAR STRUCTURE OF BIS(DIPYRROLYLMETHANATES) OF d-METALS ACCORDING TO THE QUANTUM CHEMICAL CALCULATIONS BY THE РМ6 METHOD
A. A. Ksenofontov1, G. B. Guseva2, E. V. Antina2, A. I. V’yugin2
1Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
2Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: bis(dipyrrolylmethanates), helicates, quantum chemical calculations, РМ6 method, molecular structure, reactivity
Abstract
Quantum chemical calculations of the molecular structure of bis (dipyrrolylmethanates) of cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II), and mercury(II) of the composition [М2L2] are performed using the PM6 method within the Gaussian 09W program package. The lengths of M-N coordination bonds, the values of dihedral angles formed by N-M-N bonds, the distances lM⋯M between the M⋯M atoms are optimized. It is noted that the regularities obtained from the analysis of the results of quantum chemical calculations of the molecular structure of [М2L2] helicates reliably reflect the main trends of changes in their physicochemical properties depending on the nature of a complexing agent and the features of the ligand structure.
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