Computational, crystal structure and antimicrobial studies of directly synthesized dichloroethylenediaminecopper(II) complex

  • Rakesh Kumar Department of Chemistry, Dr. B. R. Ambedkar National Institute of Technology, Jalandhar-144011 (Punjab) INDIA.
  • Sangeeta Obrai Department of Chemistry, Dr B R Ambedkar National Institute of Technology, Jalandhar-144011 (Punjab) INDIA.
  • V. K. Joshi Department of Plant Harvest & Technology, Dr Y S Parmar University of Horticulture and Forestry, Solan, Himachal Pradesh (INDIA)
  • Vikas Kumar Department of Plant Harvest & Technology, Dr Y S Parmar University of Horticulture and Forestry, Solan, Himachal Pradesh (INDIA)
  • Siyamak Shahab Institute of Physical Organic Chemistry of National Academy of Sciences of Belarus.
Keywords: X-Ray, IR, Uv-vis, HOMO-LUMO diagram

Abstract

The computational calculations of [CuCl2(en)] complex in the gaseous phase has been carried out using MM3 and PM5 methods. First time, crystallographic structure determination of directly synthesized dichloroethylenediamminecopper (II) complex from copper metal has been reported here. A comparison of the crystallographic structure in the solid state and gaseous state with optimized molecular geometry has been also presented. An agreement has been found in the computational analysis and the experimental observations. The theoretical calculations of HOMO-LUMO energies have revealed that the charge transfer occur within the complex. Crystallographically determined structure having dimensions: a = 6.795 (5) Å, b = 5.760 (5) Å, c = 8.223 (5) Å, β = 93. 841 (5)° with monoclinic crystal system and P21/m space group. The structure was refined by Fourier and full matrix least squares methods. The antimicrobial property of the present complex has also been screened against four bacterial strains.

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Published
2015-01-18
How to Cite
Kumar, R., Obrai, S., Joshi, V. K., Kumar, V., & Shahab, S. (2015). Computational, crystal structure and antimicrobial studies of directly synthesized dichloroethylenediaminecopper(II) complex. Communications in Inorganic Synthesis, 3(1), 9-15. Retrieved from https://latinamres.org/ojs-cis/index.php/CIS/article/view/36
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Articles