Tetrahedron p. 191 - 202 (1989)
Update date:2022-08-30
Topics:
Thompson, Malcolm J.
Zeegers, Petrus J.
The two-phase nitration of phenols is an example of nitrous acid catalysed nitration.Semi-empirical molecular orbital calculations were undertaken on the ground state, radical cation and the phenoxy radical.Unpaired electron spin density calculations can succesfully predict isomer ratios for 3-substitued phenols.Catalysis by NO+ suggests a radical recombination mechanism based on initial electron transfer to form te radical cation followed by proton loss to generate the phenoxy radical.
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