A Unified Linear Free Energy Relationship for Abiotic Reduction Rate of Nitroaromatics and Hydroquinones using Quantum Chemically Estimated Energies.,Environmental Toxicology and Chemistry

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A Unified Linear Free Energy Relationship for Abiotic Reduction Rate of Nitroaromatics and Hydroquinones using Quantum Chemically Estimated Energies.
Environmental Toxicology and Chemistry ( IF 3.6 ) Pub Date : 2020-09-08 , DOI: 10.1002/etc.4867
Kevin P Hickey ₁ , Dominic M Di Toro ₁ , Herbert E Allen ₁ , Richard F Carbonaro ₂ , Pei C Chiu ₁

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Determining the fate of nitroaromatic compounds (NACs) in the environment requires the use of predictive models for compounds and conditions for which experimental data are insufficient. Previous studies have developed linear free energy relationships (LFERs) that relate the thermodynamic energy of NAC reduction to its corresponding rate constant. We present a comprehensive LFER that incorporates both the reduction and oxidation half‐reactions through quantum chemically calculated energies. Environ Toxicol Chem 2020;39:2389–2395. © 2020 SETAC

中文翻译：

统一的线性自由能关系，用于使用量子化学估计的能量对硝基芳烃和对苯二酚进行非生物还原速率。

要确定环境中硝基芳族化合物（NAC）的命运，就需要使用化合物的预测模型和实验数据不足的条件。先前的研究已经开发了线性自由能关系（LFER），该关系将NAC还原的热力学能与其对应的速率常数相关联。我们提出了一个综合的LFER，它结合了通过量子化学计算的能量进行的还原和氧化半反应。Environ Toxicol Chem 2020； 39：2389-2395。©2020 SETAC

更新日期：2020-09-08

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