MOLECULAR STRUCTURE OF BIS(DIPYRROLYLMETHANATES) OF d-METALS ACCORDING TO THE QUANTUM CHEMICAL CALCULATIONS BY THE РМ6 METHOD
a:2:{s:4:"TEXT";s:108:"A. A. Ksenofontov1, G. B. Guseva2, E. V. Antina2, A. I. V’yugin2";s:4:"TYPE";s:4:"html";}
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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