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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Metal-mediated reactions between dialkylcyanamides and acetamidoxime generate unusual (nitrosoguanidinate)nickel(II) complexes
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Metal-mediated reactions between dialkylcyanamides and acetamidoxime generate unusual (nitrosoguanidinate)nickel(II) complexes

机译：二烷基氰基甲酰胺和乙酰氨基肟之间的金属介导的反应产生不寻常的（亚硝基膦酸）镍（II）配合物

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摘要

The nitrosoguanidinate complexes [Ni{NH=C(NR2)NN(O)}(2)] (R-2 = Me-2 1, (CH2)(4)O 2, (CH2)(4) 3, (CH2)(5) 4, (Me) Ph 5, Ph-2 6, (p-MeC6H4)(2) 7) were obtained in low-to-moderate (12-26%) yields but reproducible yields in an unexpected metal-mediated reaction in MeOH between the nickel salt NiCl2 center dot 2H(2)O, N, N-disubstituted cyanamides NCNR2, and the amidoxime MeC(=NOH)NH2. These complexes were formed along with a spectrum of cyanamide-oxime coupling products. The IR and X-ray data indicate the delocalization within the NNO and NCN systems of the nitrosoguanidinate ligand. This delocalization was additionally confirmed by inspection of Wiberg bond indices for the selected bonds. In the X-ray structure of 5, the rare metallophilic contacts Ni center dot center dot center dot Ni between stacks of the square-planar complexes were detected and these non-covalent interactions were studied by non-relativistic and relativistic DFT calculations and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method). The estimated strength of the Ni center dot center dot center dot Ni interactions is 1.3-1.9 kcal mol(-1) and they are mostly determined by crystal packing effects and weak attractive interactions between adjacent metal centers due to the overlapping of their d(z2) and p(z) orbitals.
机译：亚硝基胍丁基络合物[Ni {NH = C（NR2）NN（O）}（2）]（R-2 = ME-2 1，（CH2）（4）O 2，（CH2）（4）3，（CH2 ）（5）4，（ME）pH 5，pH-2 6，（P-MEC6H4）（2）7）在低于中等（12-26％）收率中获得，但在意外金属中可再现产率 - 在镍盐NiCl2中心点2H（2）O，N，N-二取代的氰酰胺NCNR2和偕胺肟（= NOH）NH 2之间的MeOH中的介导反应。这些配合物与氰酰胺 - 肟偶联产品的光谱形成。 IR和X射线数据表示亚硝胍丁烷配体的NNO和NCN系统内的临床化。通过检查所选债券的Wiberg键指数另外证实了这种临床化。在5的X射线结构中，检测稀有金属触点Ni中心点中心点中心点Ni的方形平面复合物之间的堆叠，并通过非相对论和相对论的DFT计算和拓扑分析研究了这些非共价相互作用庞大理论框架内的电子密度分布（qtaim方法）。 Ni中心点中心点中心点Ni相互作用的估计强度为1.3-1.9千卡摩尔（-1），并且由于其D的重叠，相邻金属中心之间的晶体填料效果和弱的有吸引力相互作用（Z2 ）和p（z）轨道。

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