Tailoring the Gibbs Free Energy of the Nitroxide Exchange Reaction: Substituent and Solvent Effects

被引：2
|
作者：
Sulzer, David [1 ]
Bihlmeier, Angela [1 ]
机构：
[1] Karlsruhe Inst Technol KIT, Inst Phys Chem, D-76131 Karlsruhe, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 125卷 / 35期
关键词：
GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; ZETA VALENCE QUALITY; HARTREE-FOCK; CONFIGURATION-INTERACTION; RADICAL CROSSOVER; QUANTUM-CHEMISTRY; WAVE-FUNCTIONS; COSMO; APPROXIMATION;
D O I：
10.1021/acs.jpca.1c04864
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页码：7616 / 7624
页数：9
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