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Abstract

The computational calculations of [CuCl 2 (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 P2 1 /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.