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ATRP Initiators Based on Proton Transfer Benzazole Dyes: Solid-State Photoactive Polymer with Very Large Stokes Shift
ACS Applied Polymer Materials ( IF 4.4 ) Pub Date : 2020-02-19 , DOI: 10.1021/acsapm.0c00102 Jônatas Faleiro Berbigier 1 , Luís Gustavo Teixeira Alves Duarte 2 , Matheus Fialho Zawacki 3 , Bruno Bercini de Araújo 4 , Cristtofer de Moura Santos 4 , Teresa Dib Zambon Atvars 2 , Paulo Fernando Bruno Gonçalves 4 , César Liberato Petzhold 3 , Fabiano Severo Rodembusch 1
ACS Applied Polymer Materials ( IF 4.4 ) Pub Date : 2020-02-19 , DOI: 10.1021/acsapm.0c00102 Jônatas Faleiro Berbigier 1 , Luís Gustavo Teixeira Alves Duarte 2 , Matheus Fialho Zawacki 3 , Bruno Bercini de Araújo 4 , Cristtofer de Moura Santos 4 , Teresa Dib Zambon Atvars 2 , Paulo Fernando Bruno Gonçalves 4 , César Liberato Petzhold 3 , Fabiano Severo Rodembusch 1
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This work presents the synthesis, photophysical characterization, and application of ATRP polymerization initiators to produce photoactive solid-state fluorescent polystyrene-based polymers. These compounds present absorption in the UV region (∼340 nm) and emission in the blue-green regions with large Stokes shift (∼10 000 cm–1) due to a proton transfer process in the excited state (ESIPT). Theoretical calculations at TD-DFT level of theory with the CAM-B3LYP functional were also performed in order to study the geometry and charge distribution of these compounds in their ground and excited electronic states. In the calculations, the cc-pVDZ basis set was used to geometry optimization in S0 and S1 states and jun-cc-pVTZ basis set was used to describe the excited states. The results show an absorption maxima and emission in good agreement with the experimental values. As a proof-of-concept, ultraviolet absorbing and photoactive polymers based on polystyrene were successfully produced by ATRP polymerization applying the synthesized dye initiators. Moreover, these initiators allowed an intense fluorescence emission in the solid state with large Stokes shift; improved parameters for the synthesis, polymerization, and polydispersity if compared to already reported ESIPT initiator, as well as higher polymer photostability if compared to the pristine polystyrene.
中文翻译：
基于质子转移苯并染料的ATRP引发剂：具有很大斯托克斯位移的固态光敏聚合物
这项工作介绍了ATRP聚合引发剂的合成，光物理特性及其在生产光活性固态荧光聚苯乙烯基聚合物中的应用。这些化合物在紫外线区域（约340 nm）处表现出吸收，在蓝绿色区域中表现出较大的斯托克斯位移（约10000 cm –1））是由于处于激发态（ESIPT）的质子转移过程。为了研究这些化合物在其基态和激发电子态下的几何结构和电荷分布，还进行了具有CAM-B3LYP功能的TD-DFT理论水平的理论计算。在计算中，将cc-pVDZ基集用于S0和S1状态的几何优化，并使用jun-cc-pVTZ基集描述激发态。结果显示最大吸收和发射与实验值良好吻合。作为概念证明，通过使用合成的染料引发剂的ATRP聚合成功地制备了基于聚苯乙烯的紫外线吸收和光敏聚合物。此外，这些引发剂可以使斯托克斯位移大的固态荧光发出强光。
更新日期：2020-02-20
中文翻译：
基于质子转移苯并染料的ATRP引发剂：具有很大斯托克斯位移的固态光敏聚合物
这项工作介绍了ATRP聚合引发剂的合成，光物理特性及其在生产光活性固态荧光聚苯乙烯基聚合物中的应用。这些化合物在紫外线区域（约340 nm）处表现出吸收，在蓝绿色区域中表现出较大的斯托克斯位移（约10000 cm –1））是由于处于激发态（ESIPT）的质子转移过程。为了研究这些化合物在其基态和激发电子态下的几何结构和电荷分布，还进行了具有CAM-B3LYP功能的TD-DFT理论水平的理论计算。在计算中，将cc-pVDZ基集用于S0和S1状态的几何优化，并使用jun-cc-pVTZ基集描述激发态。结果显示最大吸收和发射与实验值良好吻合。作为概念证明，通过使用合成的染料引发剂的ATRP聚合成功地制备了基于聚苯乙烯的紫外线吸收和光敏聚合物。此外，这些引发剂可以使斯托克斯位移大的固态荧光发出强光。
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