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首页> 外文期刊>Journal of chemical crystallography >Synthesis and structural characterization of 2,5-dihalo-3,4-dinitrothiophenes
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Synthesis and structural characterization of 2,5-dihalo-3,4-dinitrothiophenes

机译：2,5-二卤-3,4-二硝基噻吩的合成与结构表征

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摘要

Using new nitration protocols, we have been able to efficiently dinitrate 2,5-dihalothiophenes with yields of similar to 80-95%. The resulting products 2,5-dibromo-3,4-dinitrothiophene (1), 2,5-dichloro-3,4-dinitrothiophene (2), 2-bromo-5-chloro-3,4-dinitrothiophene (3), as well as the analogous 2-bromo-3,4-dinitrothiophene (4), all crystallize easily allowing their characterization via X-ray crystallography. Crystallization of 1 occurs in the monoclinic space group C2/c with a = 14.547(3) angstrom, b = 7.3534(15) angstrom, c = 10.775(2) angstrom, = 128.89(3)degrees, and Z = 4. Crystallization of 2 occurs in the tetragonal space group I-42d with a = 9.9398(14) angstrom, b = 9.9398(14) angstrom, c = 16.866(3) angstrom, and Z = 8. Crystallization of 3 occurs as a pseudo-merohedral twin in the triclinic space group P-1 with a = 7.340(5) angstrom, b 8.094(5) angstrom, c = 9.112(5) angstrom, a = 82.059(5)degrees, = 66.232(5)degrees, gamma = 63.021(5)degrees, and Z = 2. Crystallization of 4 occurs in the triclinic space group P-1 with a = 7.1787(14) A, b = 7.4092(15) angstrom, c = 8.3151(17) angstrom, a = 10 1.67(3)degrees, = 96.00(3)degrees, gamma = 116.13(3)degrees, and Z = 2. The structures of all compounds exhibit the formation of interesting solid-state assemblies due to halogen-bonding interactions between the halogen and nitro groups.
机译：使用新的硝化方案，我们已经能够有效地硝化2，5-二卤代噻吩，产率接近80-95％。所得产物2,5-二溴-3,4-二硝基噻吩（1），2,5-二氯-3,4-二硝基噻吩（2），2-溴-5-氯-3,4-二硝基噻吩（3），以及类似的2-bromo-3,4-dinitrothiophene（4）都容易结晶，可以通过X射线晶体学对其进行表征。 1的结晶发生在单斜空间群C2 / c中，其a = 14.547（3）埃，b = 7.3534（15）埃，c = 10.775（2）埃，= 128.89（3）度，Z = 4。 2的原子发生在四角形空间群I-42d中，a = 9.9398（14）埃，b = 9.9398（14）埃，c = 16.866（3）埃，Z =8。3的结晶以拟异面体的形式发生在三边形空间群P-1中的孪生子，a = 7.340（5）埃，b 8.094（5）埃，c = 9.112（5）埃，a = 82.059（5）度，= 66.232（5）度，伽马= 63.021（5）度，Z =2。三晶空间群P-1中发生4的结晶，其a = 7.1787（14）A，b = 7.4092（15）埃，c = 8.3151（17）埃，a = 10 1.67（3）度，= 96.00（3）度，γ= 116.13（3）度，Z =2。由于卤素之间的卤素键相互作用，所有化合物的结构均显示出有趣的固态组装体和硝基。

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