Carbon dioxide capture from air leading to bis-[ N-(5-methyl-1 H-pyrazol-3-yl-κ N2)carbamato-κ O]copper(II) tetra-hydrate

Valerii Y Sirenko; Iryna S Kuzevanova; Oleksandr S Vynohradov; Dina D Naumova; Sergiu Shova

doi:10.1107/S2056989023008575

Carbon dioxide capture from air leading to bis-[ N-(5-methyl-1 H-pyrazol-3-yl-κ N²)carbamato-κ O]copper(II) tetra-hydrate

Acta Crystallogr E Crystallogr Commun. 2023 Oct 5;79(Pt 11):988-992. doi: 10.1107/S2056989023008575. eCollection 2023 Nov 1.

Authors

Valerii Y Sirenko¹, Iryna S Kuzevanova^{2

3}, Oleksandr S Vynohradov¹, Dina D Naumova¹, Sergiu Shova⁴

Affiliations

¹ Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
² Department of General and Inorganic Chemistry, National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute", Peremogy Pr. 37, 03056 Kyiv, Ukraine.
³ Innovation Development Center ABN, Pirogov str. 2/37, 01030 Kyiv, Ukraine.
⁴ Department of Inorganic polymers, "Petru Poni" Institute of Macromolecular Chemistry, Aleea Gr. Ghica, Voda 41A, 700487 Iasi, Romania.

Abstract

A mononuclear square-planar Cu^II complex of (5-methyl-1H-pyrazol-3-yl)carbamate, [Cu(C₅H₆N₃O₂)₂]·4H₂O, was synthesized using a one-pot reaction from 5-methyl-3-pyrazolamine and copper(II) acetate in water under ambient conditions. The adsorption of carbon dioxide from air was facilitated by the addition of di-ethano-lamine to the reaction mixture. While di-ethano-lamine is not a component of the final product, it plays a pivotal role in the reaction by creating an alkaline environment, thereby enabling the adsorption of atmos-pheric carbon dioxide. The central copper(II) atom is in an (N₂O₂) square-planar coordination environment formed by two N atoms and two O atoms of two equivalent (5-methyl-1H-pyrazol-3-yl)carbamate ligands. Additionally, there are co-crystallized water mol-ecules within the crystal structure of this compound. These co-crystallized water mol-ecules are linked to the Cu^II mononuclear complex by O-H⋯O hydrogen bonds. According to Hirshfeld surface analysis, the most frequently observed weak inter-molecular inter-actions are H⋯O/O⋯H (33.6%), H⋯C/C⋯H (11.3%) and H⋯N/N⋯H (9.0%) contacts.

Keywords: 5-methyl-3-pyrazolamine; Hirshfeld surface analysis; copper(II) acetate; copper(II) complexes; crystal structure; diethanolamine.

Grants and funding

Funding for this research was provided by: Ministry of Education and Science of Ukraine (grant No. 22BF037-09 to Taras Shevchenko National University of Kyiv).