Structural Variety of Alkali Hydrogen Maleates at High Pressure

Poreba Tomasz; Macchi Piero; Casati Nicola

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Structural Variety of Alkali Hydrogen Maleates at High Pressure

机译：高压下碱氢的结构多样

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Studies regarding the effect of pressure on the structure of pharmaceutical excipients, such as hydrogen maleates, can provide useful information about their stability in the formulation and overall chemical interactions with active ingredients. Hydrogen maleates, with small (lithium, sodium, potassium, and ammonium) cations that are stable at ambient pressure, are shown to undergo various structural changes upon compression. Depending on the cation size, the nature of the cations interaction with the anion, and the extent of hydration, the response of hydrogen maleates to pressure leads to hydrogen bond rearrangement, phase transitions, cation coordination number increases, anion packing transformations, and, eventually, crystal structure collapse. Initially, the symmetric intramolecular hydrogen bonds in hydrogen maleates localize under pressure on one of the oxygens, leading to a break in crystal symmetry. This proton-transfer points to a pressure-driven change of reactivity in this simple system, which acts as a prototype for biologically active enzymatic centers.

机译：关于压力对药物赋形剂结构的影响，例如氢原料，可以提供关于它们在配方中的稳定性和与活性成分的整体化学相互作用的有用信息。在环境压力下稳定的小（锂，钠，钾和铵）阳离子的氢气，在压缩时显示出各种结构变化。根据阳离子尺寸，阳离子的性质与阴离子相互作用，以及水合的程度，氢气的响应对压力导致氢键重排，相变，阳离子配位数增加，阴离子填料变换，以及最终，晶体结构坍塌。最初，氢气中的对称分子内氢键在氧气之一的压力下定位，导致晶体对称性的突破。该质子传递指向该简单系统中的反应性的压力驱动变化，其用作生物活性酶中心的原型。

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《Crystal growth & design》 |2020年第7期|共12页
作者
Poreba Tomasz; Macchi Piero; Casati Nicola;
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作者单位

Paul Scherrer Inst Lab Synchrotron Radiat Condensed Matter CH-5232 Villigen Switzerland;

Politecn Milan Dept Chem Mat &

Chem Engn I-20131 Milan Italy;

Paul Scherrer Inst Lab Synchrotron Radiat Condensed Matter CH-5232 Villigen Switzerland;

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中图分类晶体学;
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1. Structural Variety of Alkali Hydrogen Maleates at High Pressure [J] . Poreba Tomasz, Macchi Piero, Casati Nicola Crystal growth & design . 2020,第7期

机译：高压下碱氢的结构多样
2. Reply to comment on: 'A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods' [Chem. Phys. Lett. 381 (2003) 102] [J] . Wilson CC, Thomas LH, Morrison CA Chemical Physics Letters . 2004,第1a3期

机译：回复评论评论：“重新考虑对称氢键：通过可变温度，可变压力中子衍射和平面波DFT方法获得的马来酸氢钾”。物理来吧381（2003）102]
3. Reply to comment on: 'A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods' [Chem. Phys. Lett. 381 (2003) 102] [J] . Wilson CC, Thomas LH, Morrison CA Chemical Physics Letters . 2004,第1a3期

机译：回复评论评论：“重新考虑对称氢键：通过可变温度，可变压力中子衍射和平面波DFT方法获得的马来酸氢钾”。物理来吧381（2003）102]
4. STRUCTURAL INTEGRITY OF COMPOSITE-LINED HYDROGEN STORAGE TANKS AT OPERATING PRESSURES [C] . Y.B. Guo, J.L. Parham International Mechanical Engineering Congress and Exposition 2007 . 2008

机译：复合衬里储氢罐在工作压力下的结构完整性
5. I. QUANTUM SIZE EFFECTS IN THE OPTICAL PROPERTIES OF SMALL METALLIC PARTICLES. II. HARTREE-FOCK VARIATIONAL TREATMENT OF STRUCTURAL PROPERTIES OF MOLECULAR AND METALLIC HYDROGEN AT HIGH PRESSURES [D] . WOOD, DAVID MENDENHALL. 1981

机译：一，量子尺寸对小金属颗粒光学性能的影响。二。高压下分子氢和金属氢结构特性的哈特福克变异处理
6. Structural Implications of Hydrogen-Bond Energetics in Membrane Proteins Revealed by High-Pressure Spectroscopy [O] . Arvi Freiberg, Liina Kangur, John D. Olsen, 2012

机译：高压光谱法揭示膜蛋白中氢键能的结构意义
7. Structural Variety of Alkali Hydrogen Maleates at High Pressure [O] . -1

机译：高压下碱氢的结构各种碱性氢

Structural Variety of Alkali Hydrogen Maleates at High Pressure

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