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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Geovetenskap och miljövetenskap -- Miljövetenskap (hsv//swe)

NATURAL SCIENCES  -- Earth and Related Environmental Sciences -- Environmental Sciences (hsv//eng)

Nyckelord

Polarography; half-wave-potential; semi-empirical quantum mechanic model; frontier orbital

Kemi

Chemistry

Enviromental Science

Miljövetenskap

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