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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental and Theoretical Investigation of Excited-State Intramolecular Proton Transfer Processes of Benzothiazole Derivatives in Amino-polydimethylsiloxanes before and after Cross-Linking by CO2
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Experimental and Theoretical Investigation of Excited-State Intramolecular Proton Transfer Processes of Benzothiazole Derivatives in Amino-polydimethylsiloxanes before and after Cross-Linking by CO2

机译：CO2前后交联氨基 - 聚二甲基硅氧烷酶苯并噻唑衍生物激发 - 状态分子内质子转移方法的实验与理论研究

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摘要

The changes in the ability of three fluorescent derivatives of 2-(2'-hydroxyphenyl)benzothiazole to undergo excited-state intramolecular proton transfer (ESIPT) processes have been correlated with the rheological properties of four amino-polydimethylsiloxanes with different molar masses and containing different amounts of monomer units with amino pendant groups, in the presence and absence of a cross-linking molecule, CO,. The changes lead to a variety of species (keto, enol, and enolate forms) in both the ground and excited states. Calculations using the density-functional theory/time-dependent density-functional theory method at the CAM-B3LYP/6-311++G(d,p) level helped to identify how ESIPT is involved in the formation of the intermediates. The results demonstrate that proton transfer in 2-(2'-hydroxyphenyl)benzothiazoles is a powerful tool to identify local changes in the viscosity and micropolarity of the environment that are attributed to the structural differences of the amino-polydimethylsiloxanes and their cross-linking.
机译：2-（2'-羟基苯基）苯并噻唑经历兴奋状态分子内质子转移（ESIPT）方法的三种荧光衍生物的变化与具有不同摩尔质量的四个氨基 - 聚二甲基硅氧烷的流变性质相关，并含有不同的在存在和不存在交联分子的情况下，具有氨基侧基组的单体单元的量。该变化导致地面和激发态中的各种物种（keto，enol和enolate形式）。使用密度 - 功能理论/时间依赖性密度功能理论方法在CAM-B3LYP / 6-311 ++ G（D，P）水平上有助于识别ESIPT如何参与中间体的形成。结果表明，2-（2'-羟基苯基）苯并噻唑的质子转移是一种强大的工具，用于鉴定归因于氨基 - 聚二甲基硅氧烷的结构差异及其交联的环境的粘度和微聚集性的局部变化。

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