화학공학소재연구정보센터
Petroleum Chemistry, Vol.45, No.1, 11-16, 2005
Quantum-chemical study of cumene transformations under cracking conditions
Possible ways of protonation and deprotonation of cumene and subsequent decompositions were considered using the ab initio Hartree-Fock method with the 6-311G basis set and the semiempirical PM3 method. The schemes of the decompositions were determined by the reaction coordinate method. The simulations show that methane, hydrogen, styrene, and cc-methylstyrene can be produced along with the main cracking products benzene and propylene.