Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid
Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid
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烟酰胺与邻氨基苯甲酸和水杨酸机械化学共结晶选择性的实验与理论研究
DOI：
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
I. Halász
中科院分区：
文献类型：
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作者：
S. Lukin;Ivor Lončarić;Martina Tireli;T. Stolar;M. Blanco;P. Lazic;K. Užarević;I. Halász
通过粉末 X 射线衍射 (PXRD) 和拉曼光谱监测串联原位反应，研究了烟酰胺和邻氨基苯甲酸或水杨酸之间机械化学共晶形成的选择性。通过向先前制备的共晶提供竞争性共晶共形成物或在竞争性反应条件下探测选择性，其中所有共晶共形成物以不同的化学计量比一起引入起始反应混合物中。反应路径取决于起始混合物的组成，我们发现中间体和最终产物的形成可以通过可能的反应混合物的相对能量的固态从头计算来预测。在某些情况下，定量评估揭示了来自 PXRD 和拉曼监测的不同反应曲线，首次直接表明反应混合物的分子和整体结晶水平上的不同机械化学反应性。
Selectivity in mechanochemical cocrystal formation between nicotinamide and anthranilic acid or salicylic acid was studied using tandem in situ reaction monitoring by powder X-ray diffraction (PXRD) and Raman spectroscopy. Selectivity was probed by offering a competing cocrystal coformer to a previously prepared cocrystal or under competitive reaction conditions where all cocrystal coformers, in different stoichiometric ratios, were introduced together in the starting reaction mixture. Reaction paths were dependent on the starting mixture composition, and we find that the formation of intermediates and the final product can be predicted from solid-state ab initio calculations of relative energies of possible reaction mixtures. In some cases, quantitative assessment revealed different reaction profiles derived from PXRD and Raman monitoring, directly indicating, for the first time, different mechanochemical reactivity on the molecular and the bulk crystalline level of the reaction mixture.
影响因子：
8.4
作者：
Belenguer, Ana M.;Friscic, Tomislav;Sanders, Jeremy K. M.
通讯作者：
Sanders, Jeremy K. M.
影响因子：
15
作者：
Belenguer, Ana M.;Lampronti, Giulio I.;Sanders, Jeremy K. M.
通讯作者：
Sanders, Jeremy K. M.