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Conformational Flexibility and Crystallization: The Case of 4-Hexyloxybenzoic Acid

文献类型：期刊论文

作者Du, Wei1; Wang, Huifen1; Wang, Runpu1; Wang, Xuemin1; Cheng, Penggao1; Zhang, Jianping1; Tang, Na1; Zhu, Liang1; Cui, Penglei2
刊名CRYSTAL GROWTH & DESIGN
出版日期2020-12-02
卷号20期号:12页码:7694-7703
ISSN号1528-7483
DOI10.1021/acs.cgd.0c00960
英文摘要To further understand the relationship among molecular conformational flexibility, thermodynamics, nucleation, and the polymorphic outcomes, the homogeneous nucleation and heterogeneous nucleation from fast cooling crystallization, evaporative crystallization, antisolvent crystallization, and solution-mediated polymorphic transformation were studied, considering the effects of temperature, supersaturation, and solvent. The conformers can rapidly fluctuate in solution with either monomers solvated by solvent molecules or carboxylic acid dimers and stacked dimers. No links between conformational flexibility and polymorphic outcome were found from both the experiment results and DFT calculation, though conformational polymorphs were obtained during the crystallization of 4-hexyloxybenzoic acid (HOBA). The stability relationship of HOBA polymorphs was confirmed, and the desolvation process was found to play a vital role in the overall self-assembly during crystallization. Finally, a process-control chart to prepare different polymorphs of HOBA was drawn to summarize the polymorphic differences caused by conformation.
WOS关键词MULTIPLE CONFORMERS ; NUCLEATION PATHWAY ; CRYSTAL NUCLEATION ; POLYMORPHS ; SELECTION ; GROWTH ; MODEL
资助项目Tianjin Municipal Natural Science Foundation[17JCQNJC13200] ; National Natural Science Foundation of China[21506162] ; National Natural Science Foundation of China[21776292] ; Yangtze Scholars and Innovative Research Team in University[IRT-17R81] ; Innovative Research Team of Tianjin Municipral Education Commission[TD13-5008] ; Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization[BCERE201906]
WOS研究方向Chemistry ; Crystallography ; Materials Science
语种英语
WOS记录号WOS:000596875600016
出版者AMER CHEMICAL SOC
资助机构Tianjin Municipal Natural Science Foundation ; National Natural Science Foundation of China ; Yangtze Scholars and Innovative Research Team in University ; Innovative Research Team of Tianjin Municipral Education Commission ; Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization
源URL[http://ir.ipe.ac.cn/handle/122111/42967]  
专题中国科学院过程工程研究所
通讯作者Tang, Na; Zhu, Liang
作者单位1.Tianjin Univ Sci & Technol, Coll Chem Engn & Mat Sci, Tianjin Key Lab Brine Chem Engn & Resource Ecouti, Tianjin 300457, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Du, Wei,Wang, Huifen,Wang, Runpu,et al. Conformational Flexibility and Crystallization: The Case of 4-Hexyloxybenzoic Acid[J]. CRYSTAL GROWTH & DESIGN,2020,20(12):7694-7703.
APA Du, Wei.,Wang, Huifen.,Wang, Runpu.,Wang, Xuemin.,Cheng, Penggao.,...&Cui, Penglei.(2020).Conformational Flexibility and Crystallization: The Case of 4-Hexyloxybenzoic Acid.CRYSTAL GROWTH & DESIGN,20(12),7694-7703.
MLA Du, Wei,et al."Conformational Flexibility and Crystallization: The Case of 4-Hexyloxybenzoic Acid".CRYSTAL GROWTH & DESIGN 20.12(2020):7694-7703.

入库方式： OAI收割

来源：过程工程研究所

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