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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue
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Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue

机译：亚甲基蓝的两个新结晶相中的氢键和π-π相互作用

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摘要

Two unprecedented solid phases involving the 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium cation, i.e. methyl­ene blue (MB+), have been obtained and structurally characterized. In the crystals of 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate, C16H18N3S+·Cl−·2H2O (I) and 3,7-bis­(di­methyl­amino)­pheno­thia­zinium bis­ulfite, C16H18N3S+·HSO4− (II), the cationic dye mol­ecules are planar and disposed in an anti­parallel mode, showing π–π stacking inter­actions, with mean inter­planar distances of 3.326 (4) and 3.550 (3) Å in (I) and (II), respectively. In compound (I), whose phase was found affected by merohedral twinning [BASF = 0.185 (3)], the presence of water mol­ecules allows a network of hydrogen bonds involving MB+ as both a donor and an acceptor, whereas in compound (II), the homo-inter­action of the anions causes an effective absence of classical hydrogen-bond donors. This substantial difference has important consequences for the stacking geometry and supra­molecular inter­actions of the MB+ cations, which are analysed by Hirshfeld fingerprint plots and subsequently discussed.
机译：已经获得了涉及3,7-双（二甲基氨基）吩噻嗪-5-鎓阳离子的两个前所未有的固相，即亚甲基蓝（MB +），并对其进行了结构表征。在3,7-双（二甲基氨基）吩噻嗪-5-氯二水合物的晶体中，C16H18N3S +·Cl-·2H2O（I）和3,7-双（二甲基氨基）吩噻嗪亚硫酸氢盐C16H18N3S +·HSO4-（II）阳离子染料分子是平面的，并以反平行模式排列，显示π-π堆积相互作用，（I）和（II）中的平均平面间距分别为3.326（4）和3.550（3）Å。在化合物（I）中，发现其相受多面体孪晶[BASF = 0.185（3）]影响，水分子的存在允许氢键网络涉及MB +作为供体和受体，而在化合物（II）中，阴离子的均质相互作用导致有效地缺乏经典的氢键供体。这种实质性差异对MB +阳离子的堆积几何形状和超分子相互作用具有重要影响，这可以通过Hirshfeld指纹图进行分析，然后进行讨论。

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