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The addition of the acetyl radical to benzene, aniline, trifluoromethylbenzene and naphthalene has been investigated using DFT calculations. Addition to benzene is calculated to have an energy barrier of 63.6kJmol −1 at the BHandHLYP/6-311G(d,p)+ZPE level of theory. This reaction is associated with simultaneous SOMO→π ∗ and π→SOMO interactions with the latter interaction dominating,...
The addition of the acetyl radical at the various positions in both pyridine and the pyridinium ion has been investigated using DFT calculations. Additions at the 2-, 3- and 4-positions in these systems are associated with simultaneous SOMO→π* and π→SOMO interactions, with the former interaction dominating in the case of pyridine, and that latter in the case of pyridinium. Simultaneous SOMO→π*, LP...
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