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Color Differences Highlight Concomitant Polymorphism of Chalcones
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.cgd.0c00285 Charlie L. Hall 1 , Rui Guo 2 , Jason Potticary 1 , Matthew E. Cremeens 3 , Stephen D. Warren 3 , Iryna Andrusenko 4 , Mauro Gemmi 4 , Martijn A. Zwijnenburg 2 , Hazel A. Sparkes 1 , Natalie E. Pridmore 1 , Sarah L. Price 2 , Simon R. Hall 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-08-27 , DOI: 10.1021/acs.cgd.0c00285 Charlie L. Hall 1 , Rui Guo 2 , Jason Potticary 1 , Matthew E. Cremeens 3 , Stephen D. Warren 3 , Iryna Andrusenko 4 , Mauro Gemmi 4 , Martijn A. Zwijnenburg 2 , Hazel A. Sparkes 1 , Natalie E. Pridmore 1 , Sarah L. Price 2 , Simon R. Hall 1
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The meta- and para-nitro isomers of (E)-3′-dimethylamino-nitrochalcone (Gm8m and Gm8p) are shown to exhibit concomitant color polymorphism, with Gm8m appearing as yellow (P21/c) or orange (P1̅) crystals and Gm8p appearing as red (P21/n) or black (P21/c) crystals. Each of the polymorphs was characterized optically via UV–vis spectroscopy, and their thermal behavior was characterized via differential scanning calorimetry and low-temperature powder X-ray diffraction. To assess the effect of molecular configuration and crystal packing on the colors of crystals of the different polymorphs, time dependent density functional theory (ωB97x) calculations were carried out on isolated molecules, dimers, stacks, and small clusters cut from the crystal structures of the four polymorphs. The calculated color comes from several excitations and is affected by conformation and most intermolecular contacts within the crystal, with the color differences between polymorphs mainly being due to the differences in the π–π stacking. The visual differences between these related polymorphic systems make them particularly useful for studying polymorph behavior such as phase transitions and concomitant polymorph growth.
中文翻译：
颜色差异突显了查尔酮的伴随多态性
的间位-和对位（的硝基异构体ë）-3'-二甲基氨基- nitrochalcone（Gm8m和Gm8p）被示出为表现出伴随颜色多态性，具有Gm8m显示为黄色（P 2 1 / ç）或橙色（P 1）晶体和Gm8p显示为红色（P 2 1 / n）或黑色（P 2 1 / c）晶体。每个多晶型物通过紫外可见光谱进行光学表征，并通过差示扫描量热法和低温粉末X射线衍射对它们的热行为进行表征。为了评估分子构型和晶体堆积对不同多晶型物晶体颜色的影响，对从分子结构的晶体分离出的分离分子，二聚体，堆叠和小簇进行了时变密度泛函理论（ωB97x）计算。四个多态。计算出的颜色来自多个激发，并且受晶体内的构象和大多数分子间接触的影响，多晶型物之间的颜色差异主要是由于π-π堆积的差异所致。
更新日期：2020-10-07
中文翻译：
颜色差异突显了查尔酮的伴随多态性
的间位-和对位（的硝基异构体ë）-3'-二甲基氨基- nitrochalcone（Gm8m和Gm8p）被示出为表现出伴随颜色多态性，具有Gm8m显示为黄色（P 2 1 / ç）或橙色（P 1）晶体和Gm8p显示为红色（P 2 1 / n）或黑色（P 2 1 / c）晶体。每个多晶型物通过紫外可见光谱进行光学表征，并通过差示扫描量热法和低温粉末X射线衍射对它们的热行为进行表征。为了评估分子构型和晶体堆积对不同多晶型物晶体颜色的影响，对从分子结构的晶体分离出的分离分子，二聚体，堆叠和小簇进行了时变密度泛函理论（ωB97x）计算。四个多态。计算出的颜色来自多个激发，并且受晶体内的构象和大多数分子间接触的影响，多晶型物之间的颜色差异主要是由于π-π堆积的差异所致。
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