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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >A new high pressure phase of sodium formate dihydrate; an experimental and computational study
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A new high pressure phase of sodium formate dihydrate; an experimental and computational study

机译：甲酸钠二水合物的新高压相;实验和计算研究

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摘要

As part of an on-going programme to study the high pressure structural behaviour of hydrated small molecular systems, sodium formate dihydrate has been studied using high pressure single crystal X-ray and neutron powder diffraction methods. A new phase was initially identied at 17 kbar by X-ray diffraction and high level quantum mechanical calculations completed the structure, allowing definitive hydrogen atom positioning. The resulting structure compared favourably with that found subsequently by high pressure neutron diffraction. The neutron diffraction study also revealed that the deuterated form, NaDCO2 center dot 2D(2)O, is stable in a different structural form to that of the non-deuterated material at ambient pressure. The structure of this phase is related to that of the high pressure phase via a simple translation of the molecular layers.
机译：作为正在进行的研究水合小分子系统高压结构行为的计划的一部分，已使用高压单晶X射线和中子粉末衍射方法研究了二水合甲酸钠。通过X射线衍射最初鉴定出一个新相，分子量为17 kbar，并且通过高级量子力学计算完成了该结构，从而实现了确定的氢原子定位。得到的结构与随后通过高压中子衍射发现的结构相比是有利的。中子衍射研究还显示，氘代形式NaDCO2中心点2D（2）O在与常压下非氘代材料不同的结构形式下是稳定的。通过分子层的简单平移，该相的结构与高压相的结构有关。

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