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Vologzhanina AV, Kats SV, Penkova LV, et al. Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015;71:543-54doi: 10.1107/S2052520615015279.
Vologzhanina, A. V., Kats, S. V., Penkova, L. V., Pavlenko, V. A., Efimov, N. N., Minin, V. V., & Eremenko, I. L. (2015). Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta crystallographica Section B, Structural science, crystal engineering and materials, 71543-54. https://doi.org/10.1107/S2052520615015279
Vologzhanina, Anna V, et al. "Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 71 (2015): 543-54. doi: https://doi.org/10.1107/S2052520615015279
Vologzhanina AV, Kats SV, Penkova LV, Pavlenko VA, Efimov NN, Minin VV, Eremenko IL. Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:543-54. doi: 10.1107/S2052520615015279. Epub 2015 Sep 30. PMID: 26428404.
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Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Oct;71:543-54. doi: 10.1107/S2052520615015279. Epub 2015 Sep 30.

Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Anna V Vologzhanina, Svitlana V Kats, Larisa V Penkova, Vadim A Pavlenko, Nikolay N Efimov, Vadim V Minin, Igor L Eremenko

Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow 119991, Russian Federation.
  2. Taras Shevchenko National University, Kiev UA-01601, Ukraine.
  3. N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow 119991, Russian Federation.

PMID: 26428404 DOI: 10.1107/S2052520615015279

Abstract

Interaction of 1-(1H-pyrazol-5-yl)ethanone oxime (H2PzOx) with copper(II) chloride in the presence of pyridine afforded a binuclear discrete [Cu2(HPzOx)2Cl2py2] complex, which was characterized by Fourier transform-IR and electron paramagnetic resonance (EPR) spectra, magnetochemistry and high-resolution X-ray diffraction experiments. Multipole refinement of X-ray diffraction data and density-functional theory (DFT) calculations of an isolated molecule allowed charge and spin distributions to be obtained for this compound. Magnetochemistry data, EPR spectra and DFT calculations of an isolated molecule show antiferromagnetic coupling between copper(II) ions. The spin distribution suggests an exchange pathway via the bridging pyrazole ring in the equatorial plane of the CuN4Cl coordination polyhedron, thus providing support for the classical superexchange mechanism; the calculated value of the magnetic coupling constant -2J is equal to 220 cm(-1), which compares well with the experimental value of 203 ± 2 cm(-1). Chemical connectivity was derived by Bader's 'quantum theory of atoms in molecules' and compared with Voronoi tessellation and Hirshfeld surface representations of crystal space. All methodologies gave a similar qualitative and semi-quantitative description of intra- and intermolecular connectivity.

Keywords: QTAIM; charge densities; chemical bonding; magnetic structures

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