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

Rakesh Kumar*, Sangeeta Obrai*, V K Joshi,Vikas Kumar and Siyamak Shahab


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


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