Theoretical study on the reaction of hydroxyl radical with phenol

Reaction of the hydroxyl radical with phenol is studied by using MP2/6-311G(d,p) method.Six kinds of addition complexes,transition states and five kinds of H-atom abstraction complexes,6 kinds of transition states are found.IRC calculations are also carried out to confirm the transition states.Single point energy and energy barrier of various reaction channels are also calculated.The stability of these complexes and products are determined.Principal and subordinate channels of the reaction are also determined.It is easy for ·OH to react with phenol from the same side of H in phenolic hydroxyl.Spatial effect of phenolic hydroxyl is a very important factor to effect the reaction between hydroxyl radical and phenol.