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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium
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Structure cristalline, caractérisation spectroscopique, calcul DFT et analyse de surface Hirshfeld du perchlorate de p-toluidinium

机译：对氯代高氯酸盐的晶体结构，光谱表征，DFT计算和Hirshfeld表面分析

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The synthesis of p-toluidinium perchlorate (systematic name: 4-methyl­anilinium perchlorate), C7H10N+·ClO4−, was carried out from an aqueous reaction of perchloric acid with p-toluidine. This compound was characterized by powder XRD, IR and UV–Vis spectroscopy. The structure was further confirmed by a single-crystal X-ray diffraction study. The crystal structure is formed by a succession of two-dimensional mol­ecular layers consisting of perchlorate anions and organic cations parallel to the (100) plane and located at x = 2n + ½ (n ∈ Z). Each mixed layer is formed by infinite chains {C7H10N+·ClO4−}n parallel to the [010] direction and developing along the c axis, generating R24(8), R22(4) and R44(12) graph-set motifs. The results of a theoretical study using the DFT method at the B3LYP/6–311++G(d,p) level are in good agreement with the experimental data. Hirshfeld surface and fingerprint plots reveal that the structure is dominated by O⋯H/H⋯O (54.2%), H⋯H (26.9%) and C—H ⋯π (14.3%) contacts. The studied crystal was refined as a two-component twin
机译：由高氯酸与对甲苯胺的水溶液反应进行对氯高氯酸对甲苯二铵（系统名称：高氯酸4-甲基苯铵）的合成。该化合物的特征在于粉末XRD，IR和UV-Vis光谱。通过单晶X射线衍射研究进一步证实了该结构。晶体结构由一连串二维分子层形成，该分子层由平行于（100）平面并位于x = 2n +½（n∈Z）的高氯酸根阴离子和有机阳离子组成。每个混合层由平行于[010]方向并沿c轴展开的无限链{C7H10N +·ClO4-} n形成，从而生成R24（8），R22（4）和R44（12）图形集图案。使用DFT方法在B3LYP / 6–311 ++ G（d，p）水平进行理论研究的结果与实验数据非常吻合。 Hirshfeld表面和指纹图表明，该结构由O⋯H / H⋯O（54.2％），H⋯H（26.9％）和CHHπ（14.3％）接触支配。所研究的晶体被精制为两组分孪晶

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