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首页> 外文期刊>Comptes Rendus Chimie >Evaluation of the intermolecular interactions and polymorphism of mefenamic acid crystals in N, N-dimethyl formamide solution: A molecular dynamics simulation and experimental study
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Evaluation of the intermolecular interactions and polymorphism of mefenamic acid crystals in N, N-dimethyl formamide solution: A molecular dynamics simulation and experimental study

机译:评价 n n - 二甲基甲酰胺溶液:斜晶的分子间相互作用和多态性的评价:分子动力学模拟和实验研究

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摘要

Mefenamic acid [2-(2,3-dimethylphenyl)aminobenzoic acid] has been known to exist in different polymorphic forms. This study investigates the polymorphism of mefenamic acid inN,N-dimethyl formamide (DMF) through the combination of molecular dynamic simulations and experimental study. The molecular dynamic simulations were performed using the Material Studio 5.5 simulation package with a Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field. The simulation trajectory files were analyzed for radial distribution functions to investigate the intermolecular interactions. The experimental study was performed by the cooling crystallization method with DMF as the solvent. The saturated solution and crystals produced were analyzed by Fourier transform infrared spectroscopy, X-ray powder diffractometry, and scanning electron microscopy. The radial distribution function results showed the formation of a strong hydrogen bond between the solute–solute and solute–solvent interfaces, which were O1MA?H5MA and OF?H15MA, respectively. The Fourier transform infrared results revealed the existence of O–H, N–H, and CO bonds, which contributed to the formation of a hydrogen motif in the mefenamic acid during crystallization with DMF as the solvent. The X-ray powder diffractometry and scanning electron microscopy results confirmed the formation of mefenamic acid form II crystals in cubic shape.
机译:已知梅芬酸[2-(2,3-二甲基苯基)氨基苯甲酸]以不同的多态形式存在。本研究通过分子动态模拟和实验研究的组合研究了Mefenamic酸Inn,N-二甲基甲酰胺(DMF)的多态性。使用材料Studio 5.5仿真封装进行分子动态模拟,具有用于原子模拟研究(Compass)力场的冷凝相优化的分子势。分析模拟轨迹文件以进行径向分布函数以研究分子间相互作用。通过用DMF作为溶剂的冷却结晶方法进行实验研究。通过傅里叶变换红外光谱,X射线粉衍射测定法和扫描电子显微镜分析所产生的饱和溶液和晶体。径向分布函数结果表明,溶质溶质和溶质溶剂界面之间的强氢键分别形成,分别是O1mAαH5mA和αH15mA的溶溶剂溶剂界面。傅里叶变换红外结果揭示了O-H,N-H和Co键的存在,这有助于在用DMF作为溶剂结晶期间形成氢酰胺。 X射线粉末衍射和扫描电子显微镜结果证实了立方形状中形成梅芬酸形式II晶体。

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