مشخصات پژوهش

صفحه نخست /Experimental and quantum ...
عنوان Experimental and quantum chemical computation of binuclear copper (II) complexes with azide ligands
نوع پژوهش مقاله ارائه شده
کلیدواژه‌ها copper (II), binuclear, DFT, TDDFT, absorption spectra
چکیده In this work, binuclear copper(II) complex of [L(N3)Cu(μN,N-N3)2CuL(N3)], 1-2 (L1 = N,N-dimethyl,N'-benzyl-ethylenediamine, L2 = N,N-diethyl,N'-benzyl-ethylenediamine)) has been synthesized and structurally characterized. The X-ray crystallography study of the complex 1 reveals that the copper (II) center has a distorted octahedral environment [1]. The experimental studies on the compounds have been accompanied computationally by the density functional theory (DFT) calculations. We utilized DFT/TDDFT calculations to obtain theoretical support for absorption spectra and particular coordination geometries being adapted around the metal ion centers.
پژوهشگران سارا کوهزاد (نفر دوم)، حمید گلچوبیان (نفر اول)