Computational Modeling of Isoprene and Methyl Vinyl Ketone as Precursors for Carcinogenicity and Oxidative Stress

This work employs high level quantum theory calculations to determine the thermo-chemical parameters and estimate the kinetics of isoprene and methyl vinyl ketone (mvk) in forming environmentally persistent free radicals (EPFRs). Density Functional Theory (DFT/B3LYP) in conjunction with 3-21G basis set was used in this study. All thermo-chemical and electronic calculations were conducted using Gaussian '09 computational platform between 373 - 1273 K in steps of 50 K at 1 atmosphere. Computational results for instance at 1123 K predict the conversion of isoprene to the most stable isoprenyl radical proceeds with an energy barrier of 425.55 Kj mol(-1) and a rate constant of 1.04 x 10(2) s(-1). On the other hand, the conversion of mvk to propenayl radical requires 325.20 kJ mol(-1) with a rate constant of 1.62 x 10(7) s(-1) at 1123 K. Generally, the activation energy for the mechanistic formation of propenayl radical from mvk was found to be 330.58kJ mol(-1).