Density functional theory study of the selective oxidation of polynuclear aromatic hydrocarbons
Density functional theory has been used to model the selective catalytic oxidation of model polynuclear aromatic hydrocarbons, in particular pyrene. Two transition metal catalysts have been employed, ruthenium tetroxide and a peroxy tungsten complex. The B3LYP method was used in all calculations. Th...
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Cardiff University
2014
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.620141 |