Density functional theory study of radical hydrogen abstraction with hydrogen and hydroxyl radicals

Computational studies with an initio (HF, MP2, G1, and GP2) and density functional theory (DFT) methods (B3LYP, B3P86, B3PW91, HFS, HFB, XALPHA, BLYP, BP86, BPW91, BVWN, XALYP, XAP86, XAPW91, XAVWN, SLYP, SP86, SPW91 and SVWN) were used to evaluate the reaction barrier for hydrogen abstraction reaction with hydrogen hydroxy radicals from hydrogen and methane molecules. All computations were performed with the Gaussian 6–311G(2d,2p) basis set. The computed results were compared with experimental results and suitability of some DFT methods for prediction hydrogen abstraction reaction barriers are discussed.