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FEATURES OF DICYANAMIDE BINDING TO A POLYNUCLEAR METALLAMACROCYCLIC COPPER COMPLEX

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Abstract

The crystal structure of a polynuclear metallamacrocyclic β-alanine hydroxymate complex of copper with dicyanamide (DCA) Cu5(β-alaha)4(DCA)2(H2O)2·H2O (I) is determined by SC-XRD. Due to intermolecular O–H…N interactions, the neighboring molecules form infinite 1D chains linked together by π…π interactions of two cyano groups. An analysis of the electron density topology in Cu5(β-alaha)4(DCA)2(H2O)2 and the molecular electrostatic potential, performed on the basis of DFT calculations, shows that the coordination of dicyanamide leads to the formation of intramolecular non-covalent interactions of DCA with the copper atoms of the metallacrown and the water molecule coordinated on Cu3.

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Funding

This work was funded by the Russian Science Foundation (project No. 23-13-00139, https://rscf.ru/project/23-13-00139/).

The SC-XRD studies were performed using equipment of the Analytical Center of IOMC RAS.

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Authors and Affiliations

  1. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, Russia

    R. V. Rumyantsev, M. A. Katkova, G. S. Zabrodina & S. Y. Ketkov

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  1. R. V. Rumyantsev
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  2. M. A. Katkova
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  3. G. S. Zabrodina
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Correspondence to R. V. Rumyantsev.

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 9, 115665.https://doi.org/10.26902/JSC_id115665

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Rumyantsev, R.V., Katkova, M.A., Zabrodina, G.S. et al. FEATURES OF DICYANAMIDE BINDING TO A POLYNUCLEAR METALLAMACROCYCLIC COPPER COMPLEX. J Struct Chem 64, 1635–1643 (2023). https://doi.org/10.1134/S002247662309007X

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