Pyrolysis of Alkanes: A Computational Approach.

In this study, we investigate the kinetic and thermodynamic aspects of thermal cracking reactions of short paraffin chains by density functional theory (DFT) methods. The thermal cracking reactions have been modeled for a series of shorter unbranched alkanes at 673 K by following a free-radical mechanism. Benchmark calculations have been carried out with different functionals (B3LYP, M06-2X, PBE0, BMK, B3PW91) and basis sets (6-31G(d,p), 6-311+G(d,p)) to determine the most suitable DFT method, and the results were compared to the available experimental data.