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Vol. 28 No. 4 (2016): Vol 28 Issue 4

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Synthesis, Crystal, Molecular Structure and Theoretical Modeling of [Fe(H2O)6]L2·2H2O and [Cr0.14Mn0.86(H2O)6]L2·2H2O (L = 4-Nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion)

https://doi.org/10.14233/ajchem.2016.19530
O. Kovalchukova
Department of General Chemistry, Peoples’ Friendship University of Russia, Moscow, Russia
M. Ryabov
Department of General Chemistry, Peoples’ Friendship University of Russia, Moscow, Russia
A. Stash
Karpov Institute of Physical Chemistry, Moscow, Russia
T. Berikashvili
Department of Physics, Georgian Technical University, Tbilisi, Georgia

Corresponding Author(s) : O. Kovalchukova

okovalchukova@mail.ru

Asian Journal of Chemistry, Vol. 28 No. 4 (2016): Vol 28 Issue 4

Abstract

The crystal and molecular structures of [Fe(H2O)6]L2·2H2O and [Cr0.14Mn0.86(H2O)6]L2·2H2O (L = 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion) were detected by X-ray analysis. It was shown that the above mentioned organic anion cannot replace water molecules from the coordination sphere of transition metal complexes. According to the DFT/B3LYP calculations, the low complexing ability of 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion in comparison with its carbocyclic analogues is determined by the features of the electronic structure of 4-nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion.

Keywords

4-Nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion Metal complexes DFT/B3LYP modeling
Kovalchukova, O., Ryabov, M., Stash, A., & Berikashvili, T. (2015). Synthesis, Crystal, Molecular Structure and Theoretical Modeling of [Fe(H2O)6]L2·2H2O and [Cr0.14Mn0.86(H2O)6]L2·2H2O (L = 4-Nitro-2,5,6-trioxo-1,2,5,6-tetrahydropyridin-3-olate anion). Asian Journal of Chemistry, 28(4), 825–829. https://doi.org/10.14233/ajchem.2016.19530
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