Rakesh Kumar, S. Obrai, V. Joshi, Vikas Kumar, S. Shahab
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引用次数: 2
摘要
摘要:采用MM3和PM5方法对气相[CuCl 2 (en)]配合物进行了计算。本文首次报道了以金属铜为原料直接合成二氯乙烯二胺铜(II)配合物的晶体结构测定。并对优化后的分子几何结构进行了固态和气态晶体结构的比较。计算分析结果与实验观测结果一致。HOMO-LUMO能量的理论计算表明，电荷转移发生在配合物内部。晶体学确定的结构尺寸:a = 6.795 (5) a, b = 5.760 (5) a, c = 8.223 (5) a， β = 93。841(5)°，单斜晶系，P2 1 /m空间群。采用傅里叶和全矩阵最小二乘法对结构进行了细化。该复合物的抗菌性能也对四种菌株进行了筛选。辅助资料:x射线，红外，紫外-可见，HOMO-LUMO图。
3.1.2.Computational, crystal structure and antimicrobial studies of directly synthesized dichloroethylenediaminecopper (II) complex
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) A, b = 5.760 (5) A, c = 8.223 (5) A, 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. Supporting information: X-Ray, IR, Uv-vis, HOMO-LUMO diagram.
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