3.1.2.Computational, crystal structure and antimicrobial studies of directly synthesized dichloroethylenediaminecopper (II) complex
Abstract
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.
Supporting information: X-Ray, IR, Uv-vis, HOMO-LUMO
diagram.