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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 (Engelska)Ingår i: Chemosphere, ISSN 0045-6535, E-ISSN 1879-1298, Vol. 20, nr 6, s. 717-728Artikel i tidskrift (Refereegranskat) Published
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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.

Ort, förlag, år, upplaga, sidor
Elsevier, 1990. Vol. 20, nr 6, s. 717-728
Nyckelord [en]
Polarography; half-wave-potential; semi-empirical quantum mechanic model; frontier orbital
Nationell ämneskategori
Kemi Miljövetenskap
Forskningsämne
Kemi; Miljövetenskap
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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, id: diva2:901252
Tillgänglig från: 2016-02-07 Skapad: 2016-01-19 Senast uppdaterad: 2017-11-30Bibliografiskt granskad

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