The Effect and Counter-Effect of Impurities on Crystallization of an Agrochemical Active Ingredient: Stereochemical Rationalization and Nanoscale Crystal Growth Visualization
The Effect and Counter-Effect of Impurities on Crystallization of an Agrochemical Active Ingredient: Stereochemical Rationalization and Nanoscale Crystal Growth Visualization
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杂质对农用化学活性成分结晶的影响和反作用：立体化学合理化和纳米级晶体生长可视化
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发表时间：
2011
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通讯作者：
Neil George
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作者：
Sendhil K. Poornachary;G. Lau;P. Chow;R. Tan;Neil George
介绍了杂质（反应副产物）对常见除草剂 N-膦酰甲基甘氨酸 (PMG) 结晶影响的分子机制。杂质亚氨基双亚甲基膦酸（IMPA）和氨基甲基膦酸（AMPA）通过选择性吸附到（100）面上并入PMG晶体中，随后导致晶体该面的生长速率大幅降低。相比之下，杂质N-膦酰甲基亚氨基二乙酸（PIDA）与PMG晶体的结合亲和力较低，并未显着影响晶体习性。这些实验结果基于杂质与 PMG 晶体的立体特异性相互作用和结合能计算而合理化。有趣的是，当 PIDA 与 IMPA 或 AMPA 一起存在于结晶溶液中时，它通过抵消其他两种杂质的习惯改变作用而产生有益的效果。原位监测纯和杂质晶体的生长...
The molecular mechanisms underpinning the effects of impurities (reaction byproduct) on the crystallization of N-phosphonomethyl glycine (PMG), a common herbicide, are presented. The impurities, iminobismethylene phosphonic acid (IMPA) and amino methyl phosphonic acid (AMPA), were incorporated into PMG crystals by selectively adsorbing onto the (100) face, and subsequently, caused major reduction in the growth rate of this face of the crystal. In contrast, the impurity N-phosphonomethyl imino diacetic acid (PIDA), with a lower binding affinity to PMG crystals, did not affect the crystal habit significantly. These experimental results are rationalized based on stereospecific interaction of the impurities with the PMG crystal and binding energy calculations. Interestingly, when PIDA is present along with IMPA or AMPA in the crystallizing solution, it produced a beneficial effect by counteracting the habit-modifying effects of the other two impurities. In situ monitoring of crystal growth from pure and impur...