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| Conformational Flexibility and Crystallization: The Case of 4-Hexyloxybenzoic Acid | |
| Du, Wei1; Wang, Huifen1; Wang, Runpu1; Wang, Xuemin1; Cheng, Penggao1; Zhang, Jianping1; Tang, Na1; Zhu, Liang1; Cui, Penglei2 | |
| 2020-12-02 | |
| Source Publication | CRYSTAL GROWTH & DESIGN
 |
| ISSN | 1528-7483 |
| Volume | 20Issue:12Pages:7694-7703 |
| Abstract | 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. |
| DOI | 10.1021/acs.cgd.0c00960 |
| Language | 英语 |
| WOS Keyword | MULTIPLE CONFORMERS ; NUCLEATION PATHWAY ; CRYSTAL NUCLEATION ; POLYMORPHS ; SELECTION ; GROWTH ; MODEL |
| Funding Project | 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 Research Area | Chemistry ; Crystallography ; Materials Science |
| WOS Subject | Chemistry, Multidisciplinary ; Crystallography ; Materials Science, Multidisciplinary |
| Funding Organization | 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 |
| WOS ID | WOS:000596875600016 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/42968 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Tang, Na; Zhu, Liang |
| Affiliation | 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 |
| Recommended Citation 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. |
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