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A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

机译：多核固态NMR，密度泛函理论和X射线衍射研究I组二苯甲酸氢盐中的氢键

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摘要

An NMR crystallographic approach incorporating multinuclear solid state NMR (SSNMR), X-ray structure determinations and density functional theory (DFT) are used to characterise the H bonding arrangements in benzoic acid (BZA) and the corresponding Group I alkali metal hydrogen dibenzoates (HD) systems. Since the XRD data often cannot precisely confirm the proton position within the hydrogen bond, the relationship between the experimental SSNMR parameters and the ability of gauge included plane augmented wave (GIPAW) DFT to predict them becomes a powerful constraint that can assist with further structure refinement. Both the 1H and 13C MAS NMR methods provide primary descriptions of the H bonding via accurate measurements of the 1H and 13C isotropic chemical shifts, and the individual 13C chemical shift tensor elements; these are unequivocally corroborated by DFT calculations, which together accurately describe the trend of the H bonding strength as the size of the monovalent cation changes. In addition, 17O MAS and DOR NMR form a powerful combination to characterise the O environments, with the DOR technique providing highly resolved 17O NMR data which helps verify unequivocally the number of inequivalent O positions for the conventional 17O MAS NMR to process.

机译：结合多核固态NMR（SSNMR），X射线结构测定和密度泛函理论（DFT）的NMR晶体学方法用于表征苯甲酸（BZA）和相应的I组碱金属二苯甲酸氢盐（HD）中的H键排列）系统。由于XRD数据通常不能精确地确定氢键中的质子位置，因此实验SSNMR参数与轨距内含平面增强波（GIPAW）DFT预测其能力之间的关系成为强大的约束条件，可以帮助进一步完善结构。 1H和13C MAS NMR方法都通过精确测量1H和13C各向同性化学位移以及各个13C化学位移张量元素来提供H键的主要描述。这些通过DFT计算得到了明确的证实，这些计算一起准确地描述了H结合强度随单价阳离子大小的变化而变化的趋势。此外，17O MAS和DOR NMR形成了表征O环境的强大组合，DOR技术提供了高度解析的17O NMR数据，这有助于明确验证要处理的常规17O MAS NMR的不等价O位置的数目。

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Rees, GJ; Day, SP; Lari, A; Howes, AP; Iuga, D; Pitak, MB; Coles, SJ; Threlfall, TL; Light, ME; Smith, ME; Quigley, D; Wallis, JD; Hanna, JV;
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4. Recent Advances in the Development of Doped NaAlH_4 as a Hydrogen Storage Material: X-ray Diffraction and Solid State ~1H,~(27)A1,and ~(23)Na NMR Studies [C] . Craig Jensen, Kristin Kumashiro, Dalin Sun, Meeting of the Electrochemical Society . 2002

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5. Density functional theory (DFT) studies of hydrogen rich solids and boron carbide under extreme conditions. [D] . Shamp, Andrew James. 2017

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6. Spectroscopic X-ray Diffraction and Density Functional Theory Study of Intra- and Intermolecular Hydrogen Bonds in Ortho-(4-tolylsulfonamido)benzamides [O] . Malose J. Mphahlele, Eugene E. Onwu, Marole M. Maluleka 2021

机译：在邻 - （4-甲苯磺酰磺酰氨基）苯甲酰胺中的分子间氢键和分子间氢键和分子间氢键的光谱X射线衍射和密度函数理论研究
7. A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates [O] . Rees, Gregory J., Day, Stephen P., Lari, Alberth, 2013

机译：多核固态NMR，密度泛函理论和X射线衍射研究I组二苯甲酸氢盐中的氢键

A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

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