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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Reaction-path calculations and crystal structures of 1,100-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,100-(ethylene-1,2-diyl)dipyridinium dibromide
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Reaction-path calculations and crystal structures of 1,100-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,100-(ethylene-1,2-diyl)dipyridinium dibromide

机译：1,100-（乙烯-1,2-二基）二吡啶二水合物和1,100-（乙烯-1,2-二基）二溴化吡啶二溴化吡啶二溴化吡啶二溴二苯二吡啶二吡啶鎓的反应路径计算和晶体结构

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The design of new organic-inorganic hybrid ionic materials is of interest for various applications, particularly in the areas of crystal engineering, supra-molecular chemistry and materials science. The monohalogenated intermediates 1-(2-chloroethyl)pyridinium chloride, CSHSNCH2CH2C1+-Cr, (I0), and 1-(2-bromoethyl)pyridinium bromide, C5H5NCH2CH2Br+Br~, (II0), and the ionic disubstituted products 1,10-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate, Ci2H14N22+-2Cr-2H2O, (I), and 1,10-(ethylene-1,2-diyl)dipyridinium dibromide, Ci2H14N22+-2Br~, (II), have been isolated as powders from the reactions of pyridine with the appropriate 1,2-dihaloethanes. The monohalogenated intermediates (I0) and (II0) were characterized by multinuclear NMR spectroscopy, while (I) and (II) were structurally characterized using powder X-ray diffraction. Both (I) and (II) crystallize with half the empirical formula in the asymmetric unit in the triclinic space group P1. The organic 1,10-(ethylene-1,2-diyl)dipyridinium dications, which display approximate C2h symmetry in both structures, are situated on inversion centres. The components in (I) are linked via intermolecular O—H- ? Cl, C—H- ? Cl and C—H- ? O hydrogen bonds into a three-dimensional framework, while for (II), they are connected via weak intermolecular C—H ? -Br hydrogen bonds into one-dimensional chains in the [110] direction. The nucleophilic substitution reactions of 1,2-dichloroethane and 1,2-dibromoethane with pyridine have been investigated by ab initio quantum chemical calculations using the 6-31G** basis. In both cases, the reactions occur in two exothermic stages involving consecutive SN2 nucleophilic substitutions. The isolation of the monosubstituted intermediate in each case is strong evidence that the second step is not fast relative to the first.
机译：新的有机无机杂化离子材料的设计对于各种应用感兴趣，特别是在水晶工程，同学化学和材料科学领域。单卤化中间体1-（2-氯乙基）吡啶氯化吡啶，CSHSNCH2CH2C1 + -CR，（I0）和1-（2-溴乙基）吡啶溴化物，C5H5NCH2CH2BR + BR〜，（II0）和离子二取代产物1,10- （乙烯-1,2-二基）二吡啶二氯乙烯二水合物，Cl 2 H14N22 + -2Cr-2H 2 O，（I）和1,10-（乙烯-1,2-二基）二溴化吡啶鎓，C 12H14N22 + -2Br〜，（II）用合适的1,2-二卤代乙酸乙酯从吡啶反应中被隔离为粉末。通过多核NMR光谱表征单卤化中间体（I0）和（II0），而（I）和（II）在结构表征使用粉末X射线衍射。 （i）和（ii）两者（i）和（ii）在三级空间组P1中以非对称单元中的经验公式结晶。在两种结构中显示近似C2h对称性的有机1,10-（乙烯-1,2-二基）双吡啶鎓DIVYINIOM DIODYINION DIVINGINIOM。 （i）中的组分通过分子o-h-链接？ cl，c-h-？ cl和c-h-？ o氢键进入三维框架，而对于（ii），它们通过弱分子c-h连接。 -BR氢键在[110]方向上的一维链中。使用6-31G **的AB初始量子化学计算，研究了1,2-二氯乙烷和1,2-二溴乙烷与吡啶的亲核取代反应。在这两种情况下，反应发生在涉及连续的SN2亲核取代的两个放热阶段中发生。在每种情况下单磺中间体的分离是强的证据，即第二步相对于第一步骤不快。

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