The Phase Transformation and Formation Mechanism of Isostructural Solvates: A Case Study of Azoxystrobin

Yang Haiyan; Yang Yang; Jia Lina; Tang Weiwei; Xu Shijie; Du Shichao; Li Mingchen; Gong Junbo

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The Phase Transformation and Formation Mechanism of Isostructural Solvates: A Case Study of Azoxystrobin

机译：isostr发生器溶剂化物的相变性和形成机制：氮杂氧素的一个案例研究

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Azoxystrobin has one amorphous form and two solvent-free forms. A series of new solvates were obtained by crystallization experiments in 40 solvents. Among these solvates, four of them were successfully determined by single-crystal X-ray diffraction and analyzed in terms of molecular conformation, intermolecular interaction, and crystal-packing motifs. In addition, the physiochemical properties of all solvates were further studied and presented with comprehensive characterization. It was found that both properties and the size of solvent molecules attribute to the formation of isostructural azoxystrobin solvates. Isostructural solvates can be formed when the solvents have particular molecular size (molar volume ranging from 56.1 to 88.5 cm(3)/mol) and solvent properties that could make weak interactions with azoxystrobin. Desolvation and formation mechanism of isostructural solvates were investigated through the phase transformations and crystal structure analysis. The desolvation of solvates first forms form B, then form B melts and recrystallizes into a stable form A. A possible mechanism for the formation of isostructural solvates was proposed.

机译：Azoxystrobin具有一种无定形形式和两种无溶剂形式。通过40溶剂的结晶实验获得了一系列新的溶剂化物。在这些溶剂化物中，其中四种通过单晶X射线衍射成功确定，并根据分子构象，分子间相互作用和晶体包装基序分析。此外，还研究了所有溶剂化物的生理化学性质，并呈综合表征。结果发现，溶剂分子的性质和尺寸属性归因于形成甲氧氧键溶剂化物的形成。当溶剂具有特定的分子尺寸时（摩尔体积为56.1至88.5cm（3）/ mol）和溶剂性能，可以形成同学溶剂化物，溶剂性能能够与偶氮素相互作用。通过相转化和晶体结构分析研究了异溶剂化物的脱溶解和形成机理。溶剂化物第一形式形式B的去溶解，然后形式B熔化并将其重结晶成稳定的形式A.提出了形成体性溶剂化物的可能机制。

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《Crystal growth & design》 |2019年第3期|共9页
作者
Yang Haiyan; Yang Yang; Jia Lina; Tang Weiwei; Xu Shijie; Du Shichao; Li Mingchen; Gong Junbo;
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作者单位

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

Tianjin Univ Sch Chem Engn &

Technol State Key Lab Chem Engn Tianjin 300072 Peoples R China;

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正文语种 eng
中图分类晶体学;
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The Phase Transformation and Formation Mechanism of Isostructural Solvates: A Case Study of Azoxystrobin

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