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Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling
Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany.
Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany.
Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany.
Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany.ORCID iD: 0000-0003-1496-9245
1990 (English)In: Chemosphere, ISSN 0045-6535, E-ISSN 1879-1298, Vol. 20, no 6, 717-728 p.Article in journal (Refereed) Published
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Text
Abstract [en]

The redox stability of 13 nitrated phenols was investigated using polarographic measured half-wave-potentials. These half-wave-potentials were compared with data from a semi-empirical quantum mechanic computer model. A good correlation was found between LUMO energy and the half-wave-potential for phenols, but for phenolates the correlation coefficient was lower, even when a multivariate regression model was used.

Place, publisher, year, edition, pages
Elsevier, 1990. Vol. 20, no 6, 717-728 p.
Keyword [en]
Polarography; half-wave-potential; semi-empirical quantum mechanic model; frontier orbital
National Category
Chemical Sciences Environmental Sciences
Research subject
Chemistry; Enviromental Science
Identifiers
URN: urn:nbn:se:oru:diva-47660DOI: 10.1016/0045-6535(90)90162-MISI: A1990DN85700012Scopus ID: 2-s2.0-0025369421OAI: oai:DiVA.org:oru-47660DiVA: diva2:901252
Available from: 2016-02-07 Created: 2016-01-19 Last updated: 2017-10-17Bibliographically approved

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