4-甲基乙酰苯胺多晶型的分子模拟和表征.pdfVIP

第 8 卷第9 期 Vo l. 8 No.9 中国科技论文 2013 年 9 月 CHINA SCIENCEPAPER Sep. 2013 4- 甲基乙酷苯肢多晶型的分子模拟和表征 刘 勇，刘琼璋，唐凯，朱子飞，江燕斌 (华南理工大学化学与化工学院，广州 510640) 摘 要:分子模拟与实验、表征相结合对物质的多晶型进行结构预测和表征分析，以确定多晶型的结构和物性，是近年多晶型的 研究热点。以 4 甲基乙耽苯胶 (PMAA) 为模型物，选择合适的点电荷计算方法和力场，采用从头算法，用 Materials Studio 对 PMAA 晶体结构进行了理论预测，从筛选后的结构中，发现了与文献报道的晶胞参数一致的两种晶体结构，其空间群分属 P21/ c 和 PNA21。对采用 4 种不同溶剂制备的 PMAA 晶体进行了 PXRD、 Raman 和 DSC 表征，结果表明:不同溶剂分别出现了 2 种 1 与文献报道一致的多晶型，但未发现第 3 种晶型;Raman 特征峰波数 PNA21 晶型为 849 cm- ， P21/c 晶型为 855 cm一l;PMAA 没有形成溶剂化物，两种晶型熔点基本相同，但熔化焰 P21/c 比 PNA21 小。 关键词:四甲基乙耽苯胶;多晶型;分子模拟;表征 中图分类号:TQ 028. 8 文献标志码:A 文章编号:2095 - 2783(2013)09 - 0842 - 05 Molecular simulation and characterization of polymorphism of p-acetololuidide Liu Yong ,Liu Qiongzhang ,Tang Kai ,Zhu Zifei ,Jiang Yanbin (School 0/ Chemistry and Chemical Engineering , South China University 0/ Technology , Guangzhou 510640 , China) Abstract: It is a hot topic to dete口nine the structures and corresponding properties of polymorphs by combination molecular simu lation in combination with experiment and characterization. In this study , p-Acetololuidide (PMAA) was selected as the model compound for structural prediction using the Materials Studio software , ab initio calculation coupled with proper point charge cal culation method , and the force field method was adopted to conduct the simulation. The results showed that two structures were consistent with previously reported polymorphisms , which belong to the space group P21/c and PNA2 1, respectively. PMAA crystals grown from four different solvents were characterized