Various Molecular Arrangements Leading to Different Desolvation Rates: Research on the Stability of 2,7-Dibromo-9H-carbazole Solvates,Crystal Research and Technology

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Various Molecular Arrangements Leading to Different Desolvation Rates: Research on the Stability of 2,7-Dibromo-9H-carbazole Solvates
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2021-06-17 , DOI: 10.1002/crat.202100059
Xuran Guo ₁ , Wei Chen _{1,

2} , Rongli Wei ₁ , Jingchen Sui ₁ , Xin Huang _{1,

2} , Na Wang _{1,

2} , Songqiang Liu ₃ , Ting Wang _{1,

2} , Hongxun Hao _{1,

2,

4}

Affiliation

The stability of solvates is very important in the field of crystal engineering. Molecular interaction and packing mode are important factors affecting the stability of solvates. In this study, 2,7-dibromo-9H-carbazole is selected as the model compound to investigate the influence of molecular stacking mode on the stability of solvates. An anhydrous form and five solvates of 2,7-dibromo-9H-carbazole are obtained by recrystallization. The desolvation phenomena of the five solvates are studied by thermogravimetric analysis, hot stage microscope, and infrared spectroscopy and it is found that the stability of the solvates is N,N-dimethylacetamide solvate > dimethyl sulfoxide solvate > N,N-dimethylformamide solvate > dioxane solvate > acetonitrile solvate. Crystal structures are analyzed by single crystal X-ray diffraction and Hirshfeld surface analysis is also applied to analyze the intermolecular interactions in the crystals. The results show that the stability of the five solvates is related to the packing modes of the molecules in the crystal. It is suggested that the solute molecules and solvent molecules in the unstable solvates are arranged in the interlayer mode, while they are arranged in a staggered mode in stable solvates.

中文翻译：

导致不同去溶剂化率的各种分子排列：2,7-二溴-9H-咔唑溶剂化物的稳定性研究

溶剂化物的稳定性在晶体工程领域非常重要。分子相互作用和堆积方式是影响溶剂化物稳定性的重要因素。本研究选择2,7-二溴-9H-咔唑作为模型化合物，研究分子堆积方式对溶剂化物稳定性的影响。通过重结晶获得 2,7-二溴-9H-咔唑的无水形式和五种溶剂化物。通过热重分析、热台显微镜和红外光谱对5种溶剂化物的去溶剂化现象进行了研究，发现溶剂化物的稳定性为N , N-二甲基乙酰胺溶剂化物>二甲基亚砜溶剂化物> N , N-二甲基甲酰胺溶剂化物 > 二恶烷溶剂化物 > 乙腈溶剂化物。晶体结构通过单晶 X 射线衍射分析，Hirshfeld 表面分析也用于分析晶体中的分子间相互作用。结果表明，五种溶剂化物的稳定性与晶体中分子的堆积方式有关。建议不稳定溶剂化物中的溶质分子和溶剂分子以层间模式排列，而它们在稳定溶剂化物中以交错模式排列。

更新日期：2021-06-17

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