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DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C 6 H 16 N 2 O)[CuCl 4 ]


Bejaoui, Chaima; Ameur, Iness; Derbel, Najoua; Linden, Anthony; Abid, Sonia (2018). DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C 6 H 16 N 2 O)[CuCl 4 ]. Journal of Molecular Structure THEOCHEM, 1166:7-14.

Abstract

A novel tetrachlorocuprate salt (C6H16N2O)[CuCl4] was synthesized and its crystal structure determined by single crystal X-ray diffraction analysis. This compound crystallizes in the monoclinic space group Pn with unit cell parameters a = 7.71302(11), b = 6.33580(8), c = 13.10453(19)Å, β = 104.9526(15)°, V = 618.710(15)Å3 and one cation and one anion in the asymmetric unit. Its crystal structure consists of [CuCl4]2- anions surrounded by [C6H16N2O]2+ cations. NH⋯Cl, NH⋯O and OH⋯Cl hydrogen bonding interactions link the entities into a three-dimensional framework. Theoretical calculations at the DFT/B3LYP/LanL2DZ level of theory provided good consistency between the calculated and experimental vibrational spectra and with the observed geometries of the ions. Compared with reference drugs, the compound exhibited moderate activity against gram-negative bacteria, while it showed modest activity against fungal and the gram-positive strains, except for S. aureus.

Abstract

A novel tetrachlorocuprate salt (C6H16N2O)[CuCl4] was synthesized and its crystal structure determined by single crystal X-ray diffraction analysis. This compound crystallizes in the monoclinic space group Pn with unit cell parameters a = 7.71302(11), b = 6.33580(8), c = 13.10453(19)Å, β = 104.9526(15)°, V = 618.710(15)Å3 and one cation and one anion in the asymmetric unit. Its crystal structure consists of [CuCl4]2- anions surrounded by [C6H16N2O]2+ cations. NH⋯Cl, NH⋯O and OH⋯Cl hydrogen bonding interactions link the entities into a three-dimensional framework. Theoretical calculations at the DFT/B3LYP/LanL2DZ level of theory provided good consistency between the calculated and experimental vibrational spectra and with the observed geometries of the ions. Compared with reference drugs, the compound exhibited moderate activity against gram-negative bacteria, while it showed modest activity against fungal and the gram-positive strains, except for S. aureus.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:1 August 2018
Deposited On:26 Oct 2018 10:55
Last Modified:26 Oct 2018 10:57
Publisher:Elsevier
ISSN:0166-1280
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/j.molstruc.2018.04.003
Project Information:
  • : FunderMinistry of Scientific Research and Development of Tunisia
  • : Grant ID
  • : Project Title

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