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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Synthesis, characterization and solvatochromism study of mixed-chelate copper(II) complexes: A combined experimental and density functional theoretical study
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Synthesis, characterization and solvatochromism study of mixed-chelate copper(II) complexes: A combined experimental and density functional theoretical study

机译：混合螯合铜（II）配合物的合成，表征和溶剂变色研究：结合实验和密度泛函理论研究

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The mixed-chelate copper(II) complexes [Cu(Ph-acac)(diamine)]X, where Ph-acac is 1-phenyl-1,3-butanedione, diamine is N,N-dimethyl,N'-benzyl-1,2-diaminoethane and X = ClO4-, PF6- and BET) have been synthesized and characterized spectroscopically (by IR and UV-Vis) and structurally (by single-crystal X-ray diffraction). The X-ray structure of [Cu(Ph-acac)(diamine)]ClO4 demonstrated that the central copper atom is placed in a square planar geometry made by Ph-acac and diamine chelates. Solvatochromism behavior of the compounds was studied in 14 organic solvents, which showed a positive trend with increasing donor power of the solvents. Multi-parametric equation has been utilized to explain the solvent effect on the d-d transition of the complexes using SPSS/PC software. The stepwise multiple linear regression (SMLR) method demonstrated that the donor power of the solvent plays the most important role in the solvatochromism of the compounds. To study the electronic structure of the complex and to confirm the mechanism of the observed solvatochromism, a computation analysis was accomplished on [Cu(Ph-acac)(diamine)](+) by the density functional theory (DFT) and time-dependent DFT calculations. DFT computational results buttressed the experimental observations and indicated that the solvatochromism phenomenon is due to coordination of the solvent molecules on the above and below of the molecular plane, which causes change in geometry of the complex from square planer to octahedron. In this process the d-d transition band of the complex moves to the red with increasing the DN of the solvent. (C) 2015 Elsevier Ltd. All rights reserved.
机译：混合螯合铜（II）配合物[Cu（Ph-acac）（二胺）] X，其中Ph-acac是1-苯基-1,3-丁二酮，二胺是N，N-二甲基，N'-苄基- 1,2-二氨基乙烷和X = ClO4-，PF6-和BET）已经合成并通过光谱（通过IR和UV-Vis）和结构（通过单晶X射线衍射）表征。 [Cu（Ph-acac）（diamine）] ClO4的X射线结构表明，中心铜原子位于由Ph-acac和二胺螯合物制成的正方形平面几何形状中。在14种有机溶剂中研究了化合物的溶剂变色行为，随着溶剂供体能力的增加，这种现象呈正趋势。使用SPSS / PC软件，多参数方程已被用来解释溶剂对配合物d-d跃迁的影响。逐步多元线性回归（SMLR）方法表明，溶剂的供体能力在化合物的溶剂化变色中起着最重要的作用。为了研究该络合物的电子结构并确认观察到的溶剂致变色的机理，通过[密度泛函理论]（DFT）和时间相关性对[Cu（Ph-acac）（diamine）]（+）进行了计算分析。 DFT计算。 DFT计算结果支持了实验观察结果，表明溶剂变色现象是由于溶剂分子在分子平面的上方和下方的配位而引起的，这导致了复合物的几何形状从方形平面变为八面体。在此过程中，随着溶剂DN的增加，配合物的d-d过渡带移向红色。 （C）2015 Elsevier Ltd.保留所有权利。

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