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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Opening and narrowing of the water H-O-H angle by hydrogen-bonding effects: Re-inspection of neutron diffraction data
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Opening and narrowing of the water H-O-H angle by hydrogen-bonding effects: Re-inspection of neutron diffraction data

机译：氢键效应打开和缩小水的H-O-H角：中子衍射数据的重新检查

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摘要

For 71 water molecules donating two Ow-H ... O hydrogen bonds, the correlation of the covalent IIO-H angle and the O ... Ow ... O angle is inspected from 49 well refined organic and organometallic neutron diffraction crystal structures. Compared to sample average, the water angle is opened for large and narrowed for small O ... Ow ... O angles. Notably, the H-O-H angle is widened compared with the gas phase value even for small O ... Ow ... O. Related behavior is observed for chloride anion accepters. The correlation exhibits a considerable scatter which should not be interpreted as experimental inaccuracies, but as secondary effects. Possible secondary effects are multicenter hydrogen bonding and effects of coordination to the water O atom. In a comparative test, low-temperature X-ray diffraction data were shown to be completely unsuitable for this type of analysis. The dependence of the C-O-H angle on the C-O ... O angle in hydrogen bonds donated by hpdroxyl groups in carbohydrates is also shown. [References: 15]
机译：对于提供两个Ow-H ... O氢键的71个水分子，从49个精炼的有机和有机金属中子衍射晶体结构中检查了共价IIO-H角与O ... Ow ... O角的相关性。与样本平均值相比，较大的水角打开，较小的O ... Ow ... O角缩小。值得注意的是，即使对于较小的O ... Ow ... O，与气相值相比，H-O-H角也变宽。对于氯离子阴离子受体也观察到了相关的行为。相关性显示出很大的分散性，不应将其解释为实验的不准确性，而应视为次要影响。可能的次要作用是多中心氢键和与水O原子配位的作用。在对比测试中，低温X射线衍射数据显示出完全不适合此类分析。还显示了由碳水化合物中的hpdroxyl基团提供的氢键中的C-O-H角对C-O ... O角的依赖性。 [参考：15]

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