一水合水合 -（柠檬酸）（柠檬酸氢根）钙的晶体结构，[Ca(H₂O)(H₂O)(H₂O)]·H₂O，来自同步加速器X射线粉末数据，以及现有柠檬酸氢钙三水合物[Ca(H₂O)(H₂O)(H₂O)]的密度泛函理论（DFT）优化晶体结构 。 （注：原文中HCHO可能有误，推测应为H₂O）
Crystal structure of aqua-(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HCHO)(HCHO)(HO)]·HO, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HCHO)(HO)].
作者信息
Kaduk James A
机构信息
Department of Physics, North Central College, 131 S. Loomis, St., Naperville IL 60540, USA.
Department of Chemistry, Illinois Institute of Technology, 3101 S. Dearborn St., Chicago IL 60616, USA.
出版信息
Acta Crystallogr E Crystallogr Commun. 2020 Sep 25;76(Pt 10):1689-1693. doi: 10.1107/S2056989020012864. eCollection 2020 Oct 1.
The crystal structure of 'aquabis-(di-hydrogen citrato)calcium hydrate', better formulated as aqua-(citric acid)(hydrogen citrato)calcium monohydrate, (I), has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The CaO coordination polyhedra are isolated, but occur in layers parallel to the plane. Both the Rietveld-refined and DFT-optimized structures indicate that one citrate is doubly ionized and that the other is citric acid. All of the active hydrogen atoms participate in strong (11-16 kcal mol) hydrogen bonds. Hydrogen atoms were added to the existing calcium hydrogen citrate trihydrate structure [Sheldrick (1974 ▸). B, 2056-2057; CSD refcode: CAHCIT], (II), and a DFT calculation was carried out to assess the hydrogen bonding and compare it to this optimized structure.
“水合双（柠檬酸二氢根）钙”（更准确的化学式为一水合水合（柠檬酸）（柠檬酸氢根）钙，（I））的晶体结构已通过同步辐射X射线粉末衍射数据解析并精修，并使用密度泛函技术进行了优化。CaO配位多面体是孤立的，但以平行于 平面的层状形式出现。Rietveld精修结构和DFT优化结构均表明，一个柠檬酸根被双重电离，另一个是柠檬酸。所有活性氢原子都参与了强（11 - 16千卡/摩尔）氢键的形成。将氢原子添加到现有的三水合柠檬酸氢钙结构[Sheldrick（1974 ▸）。B，2056 - 2057；CSD参考代码：CAHCIT]，（II）中，并进行了DFT计算以评估氢键并将其与该优化结构进行比较。
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