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Crystal structure determination, and DFT Calculations of dichlorobis-(dimethylsulfoxide-O)copper(II)

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Abstract

The crystal structure of dichlorobis(dimethylsulfoxide-O)copper(II), [CuCl2(DMSO)2] (I), previously determined by Willett and Chang, is reinvestigated. It crystallizes in the orthorhombic system with the space group Pnma (N°62), Z = 4, and unit cell parameters a = 8.053(1) Å, b = 11.642(5) Å, c = 11.347(3) Å. Our structure determination is of a significantly higher precision in terms of bond lengths, angles, and R factors (e.g., Cu1–O1 = 1.9737(24) Å, O1–Cu1–O1i = 173.08(13)° (symmetry code: I x, 1/2–y, z) and R(F 2) = 0.046 compared to 1.955(4) Å, 173.0(3)° and R(F) = 0.075). In contrast to the previous investigation, all H atoms are placed at calculated positions. In the title molecule, the CuII atom is five coordinated in a distorted square pyramidal geometry. Thus, as reported previously, it can be shown that the crystal structure consists of [CuCl2(DMSO)2] molecules which, by virtue of long Cu–Cl interactions, are tied together to form chains parallel to the [100] direction. The density functional theory (DFT) optimized structure at the B3LYP/6-311++G(2d,2p) level is compared with the experimentally determined molecular structure. The HOMO-LUMO energy gap and other related molecular properties are also calculated. Comprehensive experimental and theoretical structural studies on the studied complex are carried out by FT-IR and UV-visible spectroscopies.

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Authors and Affiliations

  1. Preparatory Institute in the Studies of Engineers of Monastir, University of Monastir, Tunisia, Tunisia

    H. Chebbi

  2. Laboratory of Materials and Crystallochemistry, Department of Chemistry, Faculty of Science, University of Tunis El Manar, Tunisia, Tunisia

    H. Chebbi & A. Guesmi

  3. Laboratory of Physical Chemistry of Condensed Materials, Department of Chemistry, Faculty of Science, University of Tunis El Manar, 2092, Tunisia, Tunisia

    M. Chebbi & Y. Arfaoui

Authors
  1. H. Chebbi
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  2. M. Chebbi
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  3. A. Guesmi
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  4. Y. Arfaoui
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Correspondence to M. Chebbi.

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Original Russian Text © 2016 H. Chebbi, M. Chebbi, A. Guesmi, Y. Arfaoui.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 57, No. 6, pp. 1164-1170, July-August, 2016.

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Chebbi, H., Chebbi, M., Guesmi, A. et al. Crystal structure determination, and DFT Calculations of dichlorobis-(dimethylsulfoxide-O)copper(II). J Struct Chem 57, 1104–1110 (2016). https://doi.org/10.1134/S002247661606007X

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  • DOI: https://doi.org/10.1134/S002247661606007X

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