Hybrid density functional theory study of proton transfer between methane and methyl radical

The hybrid density functional theory (DFT) has been applied to model the proton transfer reaction between methane and methyl radicals. The obtained results were compared with the ROHF and MP2 ab initio calculations and the experimental results. Several basis sets from 6–31G(d) to 6–311 + + G(3df, 3pd) are applied. The suitability of the hybrid DFT methods for modeling proton transfer reactions are discussed.