The Gibbs free energy of formation of halogenated benzenes, benzoates and phenols and their potential role as electron acceptors in anaerobic environments.
The Gibbs free energy of formation of halogenated benzenes, benzoates and phenols and their potential role as electron acceptors in anaerobic environments.
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DOI：
10.1007/s10532-014-9710-5
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发表时间：
2015-02
期刊：
影响因子：
3.6
通讯作者：
Novak, Igor
中科院分区：
文献类型：
--
作者：
Dolfing, Jan;Novak, Igor
在自然环境中，氧化还原反应的顺序通常遵循存在的电子受体的电子亲和力，并可以通过适当的半反应的氧化还原电势来合理化。要回答卤代芳烃如何适应这个序列的问题，需要关于它们的吉布斯生成自由能值的信息。1992年，基于Benson基团贡献法首次系统地研究了各类卤代芳香化合物的Gibbs自由能数据。从那时起，更精确的量子化学计算方法就出现了。在这里，我们使用这些方法来估算所有氯化和溴化苯酚的生成热值和吉布斯自由能。然后使用这些数据和类似的卤代苯和苯甲酸酯的最新数据集来计算标准条件和pH 7时卤代芳烃的两电子氧化还原电位。结果表明，在评估pH 7时的氧化还原电位时，需要考虑物种的存在，并强调了卤代芳烃在水环境中是良好的电子受体这一事实。本文的在线版本(doi：10.1007/s10532-0149710-5)包含补充材料，授权用户可以使用。
The sequence of redox reactions in the natural environment generally follows the electron affinity of the electron acceptors present and can be rationalized by the redox potentials of the appropriate half-reactions. Answering the question how halogenated aromatics fit into this sequence requires information on their Gibbs free energy of formation values. In 1992 Gibbs free energy data for various classes of halogenated aromatic compounds were systematically explored for the first time based on Benson’s group contribution method. Since then more accurate quantum chemical calculation methods have become available. Here we use these methods to estimate enthalpy and Gibbs free energy of formation values of all chlorinated and brominated phenols. These data and similar state-of-the-art datasets for halogenated benzenes and benzoates were then used to calculate two-electron redox potentials of halogenated aromatics for standard conditions and for pH 7. The results underline the need to take speciation into consideration when evaluating redox potentials at pH 7 and highlight the fact that halogenated aromatics are excellent electron acceptors in aqueous environments. The online version of this article (doi:10.1007/s10532-014-9710-5) contains supplementary material, which is available to authorized users.
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影响因子：
11.4
作者：
Heidrich, E. S.;Curtis, T. P.;Dolfing, J.
通讯作者：
Dolfing, J.
影响因子：
2.9
作者：
Han, J;Tao, FM
通讯作者：
Tao, FM
DOI：
10.1007/s11157-007-9124-5
发表时间：
2008-09-01
期刊：
Reviews in Environmental Science and Bio/Technology
影响因子：
--
作者：
Field, Jim A.;Sierra-Alvarez, Reyes
通讯作者：
Sierra-Alvarez, Reyes
影响因子：
12.8
作者：
Mun, Cheok Hong;Ng, Wun Jern;He, Jianzhong
通讯作者：
He, Jianzhong
影响因子：
3.3
作者：
Strycharz, Sarah M.;Gannon, Sarah M.;Lovley, Derek R.
通讯作者：
Lovley, Derek R.