The interplay of molecular conformation and crystal packing in pressure-frozen tetramethylsilane

Gajda R; Katrusiak A

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The interplay of molecular conformation and crystal packing in pressure-frozen tetramethylsilane

机译：冷冻四甲基硅烷中分子构象与晶体堆积的相互作用

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In crystalline tetramethylsilane [TMS, Si(CH3)(4)] C-3-symmetric molecules have been observed with one methyl group rotated by 18(4)degrees and three others by 4(2)degrees from the fully staggered conformation. The structure of TMS, in situ pressure-frozen in a diamond anvil-cell, has been determined by single-crystal X-ray diffraction at 0.58 GPa, 296 K. The densely packed molecules occupy C-3-symmetric sites in cubic crystals, space group Pa (3) over bar, but their coordination scheme and unusual coordination number of 13 are considerably different than those in polymorphs alpha and beta of analogous chlorotrimethylsilane Si(CH3)(3)Cl. The observed rotations of methyl groups, distorting the molecular conformation from ideal symmetry T-d, are consistent with the electron-diffraction results for the gaseous phase.

机译：在晶体四甲基硅烷[TMS，Si（CH3）（4）]中，观察到C-3对称分子，其中一个甲基从完全交错的构象旋转了18（4）度，其他三个旋转了4（2）度。 TMS的结构是在0.58 GPa，296 K的单晶X射线衍射中确定的，是在金刚石砧室中原位冷冻的。密堆积的分子在立方晶体中占据C-3对称位，空间组Pa（3）超过bar，但它们的配位方案和13的异常配位数与类似的三氯甲基硅烷Si（CH3）（3）Cl的多晶型物α和β的配位方案和显着不同。观察到的甲基旋转，使分子构象偏离理想的对称性T-d，与气相的电子衍射结果一致。

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《Crystal growth & design》 |2008年第1期|共4页
作者
Gajda R; Katrusiak A;
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正文语种 eng
中图分类晶体学;
关键词
HALOGEN-HALOGEN INTERACTIONS; ELECTRON-DIFFRACTION; CHLOROTRIMETHYLSILANE; POLYMORPHS; SILICON; BONDS;

机译：卤代-卤代相互作用;电子衍射;氯代三甲基硅烷;聚甲醛;硅;键合;

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The interplay of molecular conformation and crystal packing in pressure-frozen tetramethylsilane

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