Tailoring the Gibbs Free Energy of the Nitroxide Exchange Reaction: Substituent and Solvent Effects,The Journal of Physical Chemistry A

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Tailoring the Gibbs Free Energy of the Nitroxide Exchange Reaction: Substituent and Solvent Effects
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-08-30 , DOI: 10.1021/acs.jpca.1c04864
David Sulzer ₁ , Angela Bihlmeier ₁

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A quantum chemical study of the nitroxide exchange reaction is presented. Inspired by the recent use of this reaction in the synthesis of dynamic covalent polymer networks, we studied the influence of substituents and solvents on the Gibbs free energy, which plays a crucial role for both the reversibility of the reaction and the extent of product formation. We provide accurate benchmark values based on CCSD(T) and COSMO-RS theory for a series of structural modifications and make suggestions for improving the molecular building blocks used so far.

中文翻译：

调整氮氧化物交换反应的吉布斯自由能：取代基和溶剂效应

介绍了氮氧化物交换反应的量子化学研究。受到最近在动态共价聚合物网络合成中使用该反应的启发，我们研究了取代基和溶剂对吉布斯自由能的影响，吉布斯自由能对反应的可逆性和产物形成的程度起着至关重要的作用。我们根据 CCSD(T) 和 COSMO-RS 理论为一系列结构修改提供准确的基准值，并为改进目前使用的分子构建块提出建议。

更新日期：2021-09-09

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