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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime
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Self-association and stereochemistry study of 2-methylthio-, 2-dimethylaminocyclohexanone oximes and the parent cyclohexanone oxime

机译：2-甲硫基，2-二甲基氨基环己酮肟与母体环己酮肟的自缔合和立体化学研究

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X-ray diffraction analyses of 2-substituted cyclohexanone oximes C5H9(X)C=NOH [X = SMe (1), NMe2 (2)] and of the parent compound [X = H (3)] showed that their cyclohexyl rings are in a slightly distorted chair conformation. These compounds assume in the solid state the (E) configuration bearing the 2-substituents in the axial conformation. Compounds (1) and (2) exist as dimeric and polymeric hydrogen-bond associates, respectively. Low-temperature Xray analysis of the cyclohexanone oxime (3) showed that the molecules are associated forming two independent trimers. The dimer in (1) and the trimer in (3) are built up via [O-H . . .N=C] hydrogen bonds, while the polymer of (2) is via the [OH . . . NMe2] hydrogen bond. The comparative IR v(OH) and v(C)=N analysis of the title compounds, in the solid state and in CCl4 solution, fully supports the nature of the associates for (1)-(3) obtained by X-ray diffraction. The IR azomethyne frequency shift analysis (Deltav(C=N)) also suggests the occurrence of the pi (C=N)/sigma*(C-X) orbital interaction which stabilizes the axial conformations of (1) and (2). [References: 23]
机译：2-取代的环己酮肟C5H9（X）C = NOH [X = SMe（1），NMe2（2）]和母体化合物[X = H（3）]的X射线衍射分析表明，它们的环己基环在略微扭曲的椅子上这些化合物在固态下呈（E）构型，带有轴向构型的2-取代基。化合物（1）和（2）分别以二聚体和聚合氢键缔合体形式存在。环己酮肟的低温X射线分析（3）表明，分子缔合形成两个独立的三聚体。 （1）中的二聚体和（3）中的三聚体是通过[O-H建立的。 。 .N = C]氢键，而（2）的聚合物则通过[OH]。 。 。 NMe2]氢键。固态和CCl4溶液中标题化合物的比较IR v（OH）和v（C）= N分析，完全支持通过X射线衍射获得的（1）-（3）缔合体的性质。 IR偶氮二炔频移分析（Deltav（C = N））还表明pi（C = N）/ sigma *（C-X）轨道相互作用的发生，这稳定了（1）和（2）的轴向构象。 [参考：23]

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