2015
DOI: 10.5155/eurjchem.6.3.261-269.1239
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Abstract: The activation and reaction energies of the CC and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The CC bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡Cacetylenic fragments. The activation energy values of the CC re… Show more

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