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Untangling the Mechanochromic Properties of Benzothiadiazole-based Luminescent Polymorphs through Supramolecular Organic Framework Topology
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-09-11 , DOI: 10.1021/jacs.0c08059 Marcelo Echeverri 1 , Constanza Ruiz 1 , Sergio Gámez-Valenzuela 2 , Irene Martín 1 , M Carmen Ruiz Delgado 2 , Enrique Gutiérrez-Puebla 1 , M Ángeles Monge 1 , Lina M Aguirre-Díaz 1 , Berta Gómez-Lor 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-09-11 , DOI: 10.1021/jacs.0c08059 Marcelo Echeverri 1 , Constanza Ruiz 1 , Sergio Gámez-Valenzuela 2 , Irene Martín 1 , M Carmen Ruiz Delgado 2 , Enrique Gutiérrez-Puebla 1 , M Ángeles Monge 1 , Lina M Aguirre-Díaz 1 , Berta Gómez-Lor 1
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Two new luminophore polymorphs of 4-bromo-7-(4-nonylphenyl) benzo[c] [1,2,5] thiadiazole (1α and 1β) exhibiting different color emission which switch into each other in response to shear force and solvent vapors are presented and their X-ray structure determined. Supramolecular Organic Framework Topology (SOFT) studies, on the two polymor-phic structures led us to conclude that the mechanochromic phase transformation can be explained on the base of modifications in their respective topological nets: mab and pcu for 1α and 1β respectively as a result of the breaking and restoration of a number of weak supramolecular interactions. The color changes accompanying this transformation have been rationalized with the help of time-dependent density functional theory (TD-DFT). We firmly believe that our findings will inspire future research on the design of novel stimuli-responsive organic materials with switchable properties based on their supramolecular interactions by establishing clear SOFT-property relationships.
中文翻译：
通过超分子有机骨架拓扑解开基于苯并噻二唑的发光多晶型物的机械变色特性
4-bromo-7-(4-nonylphenyl) benzo[c] [1,2,5] 噻二唑 (1α 和 1β) 的两种新发光体多晶型物（1α 和 1β）表现出不同的颜色发射，它们响应剪切力和溶剂蒸气而相互转换呈现并确定它们的 X 射线结构。超分子有机框架拓扑（SOFT）研究，对两种多晶结构的研究使我们得出结论，机械变色相变可以根据各自拓扑网络的修改来解释：mab 和 pcu 分别用于 1α 和 1β 结果许多弱超分子相互作用的破坏和恢复。在瞬态密度泛函理论 (TD-DFT) 的帮助下，伴随这种转变的颜色变化已经合理化。
更新日期：2020-09-11
中文翻译：
通过超分子有机骨架拓扑解开基于苯并噻二唑的发光多晶型物的机械变色特性
4-bromo-7-(4-nonylphenyl) benzo[c] [1,2,5] 噻二唑 (1α 和 1β) 的两种新发光体多晶型物（1α 和 1β）表现出不同的颜色发射，它们响应剪切力和溶剂蒸气而相互转换呈现并确定它们的 X 射线结构。超分子有机框架拓扑（SOFT）研究，对两种多晶结构的研究使我们得出结论，机械变色相变可以根据各自拓扑网络的修改来解释：mab 和 pcu 分别用于 1α 和 1β 结果许多弱超分子相互作用的破坏和恢复。在瞬态密度泛函理论 (TD-DFT) 的帮助下，伴随这种转变的颜色变化已经合理化。
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