Thermal decomposition of 2-phenylethanol: A computational study on mechanism

► Potential energy diagram for the thermal decomposition of 2-phenylethanol at the CBS-QB3 method. ► Styrene and o-isotoluene was formed by the thermal decomposition of 2-phenylethanol. ► o-Isotoluene was subsequently dissociated to form benzyl, toluene and ring opening structures.