Reaction of the i-C4H5 (CH2CCHCH2) Radical with O-2

Abstract

The resonantly stabilized radical i-C(4)H(5) (CH(2)CCHCH(2)) is an important intermediate in the combustion of unsaturated hydrocarbons and is thought to be involved in the formation of polycyclic aromatic hydrocarbons through its reaction with acetylene (C(2)H(2)) to form benzene + H. This study uses quantum chemistry and statistical reaction rate theory to investigate the mechanism and kinetics of the i-C(4)H(5) + O(2) reaction as a function of temperature and pressure, and unlike most resonantly stabilized radicals we show that i-C(4)H(5) is consumed relatively rapidly by its reaction with molecular oxygen. O(2) addition occurs at the vinylic and allenic radical sites in i-C(4)H(5), with ..