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- Hauk, A., et al.
(författare)
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Reduction of nitrated phenols : A method to predict half-wave-potentials of nitrated phenols with molecular modeling
- 1990
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Ingår i: Chemosphere. - : Elsevier. - 0045-6535 .- 1879-1298. ; 20:6, s. 717-728
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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