Theoretical Insights into Heme Catalysed Oxidation of Cyclohexane to Adipic Acid
(English)Article in journal (Refereed) Submitted
Adipic acid is a key compound in the chemical industry, where it is mainly used in the production of polymers. The conventional process of its generation requires vast amounts of energy, and moreover, pro- duces environmentally deleterious substances. Thus, there is interest in alternative ways to gain adequate amounts of adipic acid. Experimental reports on a one-pot iron catalyzed conversion of cyclohexane to adipic acid motivated a theoretical investigation based on DFT calculations. The process investigated is interesting because it requires less energy than contemporary methods and does not produce environmentally harmful side products. The aim of the present contribution is to gain insight into the mechanism of the iron catalyzed cyclohexane conversion to provide a basis for further development of this process. The rate limiting step along the reaction path is discussed. Furthermore, it is shown that the C-C bond breaks spontaneously after an initial hydrogen atom abstraction from one of the cylohexane-1,2-diol hydroxides.
adipic acid, dft, iron porphyrin, oxidation
Research subject Chemical Physics
IdentifiersURN: urn:nbn:se:su:diva-38202OAI: oai:DiVA.org:su-38202DiVA: diva2:307162