DFT studies of the electron density distribution and donor-acceptor interactions in water-soluble aminohydroximate metallamacrocyclic CaII and YIII complexes
- Authors: Zhigulin G.Y.1, Zabrodina G.S.1, Katkova M.A.1, Ketkov S.Y.1
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Affiliations:
- G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences
- Issue: Vol 68, No 4 (2019)
- Pages: 743-750
- Section: Full Article
- URL: https://journals.rcsi.science/1066-5285/article/view/243342
- DOI: https://doi.org/10.1007/s11172-019-2481-8
- ID: 243342
Cite item
Abstract
The topology of the electron density and the nature of donor-acceptor interactions in copper-based glycinehydroximate metallamacrocycles bearing calcium(ii) and yttrium(iii) have been studied for the first time in terms of the density functional theory (DFT). The DFT calculations at the M06/Def2-TZVP level were performed taking into account non-specific (PCM) and specific solvation. Quantitative estimations of the donor-acceptor interactions and topological properties of the electron density were obtained. According to them, the thermodynamic stability of the yttrium complex is higher than that of the calcium analog. The calculated values of the Gibbs energy changes indicate the spontaneous substitution of Ca2+ by Y3+ in the metallamacrocycle in an aqueous medium.
About the authors
G. Yu. Zhigulin
G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences
Email: sketkov@iomc.ras.ru
Russian Federation, 49 ul. Tropinina, Nizhny Novgorod, 603950
G. S. Zabrodina
G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences
Email: sketkov@iomc.ras.ru
Russian Federation, 49 ul. Tropinina, Nizhny Novgorod, 603950
M. A. Katkova
G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences
Email: sketkov@iomc.ras.ru
Russian Federation, 49 ul. Tropinina, Nizhny Novgorod, 603950
S. Yu. Ketkov
G. A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: sketkov@iomc.ras.ru
Russian Federation, 49 ul. Tropinina, Nizhny Novgorod, 603950