In situ crystallization of methanesulfonic acid, CH3SO3H, and serendipitous single crystal formation of its anhydride, (CH3)2S2O5

David van Gerven, Alisha Mertens, Katrin Eppers, Jasper Nickelsen, Mathias Wickleder
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Abstract

Methanesulfonic acid, CH3SO3H, has been crystallized using an in situ technique on a single crystal diffractometer. The crystal structure is monoclinic (P21/c, Z = 4, a = 842.07(4) pm, b = 582.20(3) pm, c = 820.38(4) pm, β = 106.459(2)°) and stamped by the presence of strong hydrogen bonds. Single crystals of the anhydride of methanesulfonic acid, (CH3)2S2O5, formed as a side product in the reaction of bis‐trimethylsilyl‐sulfate, [(CH3)3SiO]2SO2 with SO3 in a sealed glass ampoule. The monoclinic crystal structure (P21/n, Z = 12, a = 1794.5(2) pm, b = 831.75(7) pm, 1383.4(1) pm, β = 110.630(4)°) shows three crystallographically different (CH3)2S2O5 molecules in the unit cell. According to the orientation of the CH3 groups with respect to each other the (CH3)2S2O5 molecule appears as the so‐called trans‐conformer. The structure of both molecules is corroborated by quantum mechanical DFT calculations.
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甲磺酸 CH3SO3H 的原位结晶及其酸酐 (CH3)2S2O5 的偶然单晶形成
利用原位技术在单晶衍射仪上对甲磺酸 CH3SO3H 进行了结晶。晶体结构为单斜(P21/c,Z = 4,a = 842.07(4) pm,b = 582.20(3) pm,c = 820.38(4) pm,β = 106.459(2)°),并以存在强氢键为标志。甲磺酸酸酐 (CH3)2S2O5 的单晶体是双三甲基硅硫酸盐 [(CH3)3SiO]2SO2 与 SO3 在密封玻璃安瓿瓶中反应生成的副产品。单斜晶体结构(P21/n,Z = 12,a = 1794.5(2) pm,b = 831.75(7) pm,1383.4(1) pm,β = 110.630(4)°)显示,在单位晶胞中有三个晶体学上不同的 (CH3)2S2O5 分子。根据 CH3 基团相互之间的取向,(CH3)2S2O5 分子显示为所谓的反式构型。量子力学 DFT 计算证实了这两种分子的结构。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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