Intramolecular addition of oxyradicals to benzene rings: A DFT study
2011 ◽
Vol 76
(8)
◽
pp. 947-956
Keyword(s):
The reactivity of a series of oxyradicals related to the triplet state of β-phenylpropiophenone was investigated by density functional theory. Analysis of the potential energy hypersurfaces indicates that radical addition to the β-phenyl ring should occur with a smaller barrier than intramolecular hydrogen abstraction from the benzylic position, although the latter reaction is far more exothermic. Addition can occur in ipso- and ortho-position of the β-phenyl ring, with ortho addition being slightly more favourable. As both addition reactions are predicted to be mildly exothermic and exergonic, intermolecular trapping of the resulting cyclohexadienyl- type radicals should be feasible.
2012 ◽
Vol 77
(22)
◽
pp. 10093-10104
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Keyword(s):
2015 ◽
Vol 55
(3)
◽
pp. 660-666
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2007 ◽
Vol 67
(1)
◽
pp. 214-224
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Keyword(s):
Keyword(s):
2006 ◽
Vol 128
(14)
◽
pp. 4650-4657
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2016 ◽
Vol 55
(10)
◽
pp. 4941-4950
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2019 ◽
Vol 2
(9)
◽
pp. 5469-5474
◽
2010 ◽
Vol 132
(32)
◽
pp. 11151-11158
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Keyword(s):