Reduction of nitrated phenols: A method to predict half-wave-potentials of nitrated phenols with molecular modeling

Hauk, A.Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany (författare)

Reduction of nitrated phenols : A method to predict half-wave-potentials of nitrated phenols with molecular modeling

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.

Richartz, H.Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany (författare)
Schramm, K. W.Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany (författare)
Fiedler, Heidelore,1953-Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany(Swepub:oru)hefr (författare)
Chair of Ecological Chemistry and Geochemistry, University of Bayreuth, Bayreuth, Germany (creator_code:org_t)

Av författaren/redakt...: Hauk, A.; Richartz, H.; Schramm, K. W.; Fiedler, Heidelo ...

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