ABSTRACT: The addition of H atoms to benzene and toluene and subsequent transformations were investigated using high level ab initio and density functional theory methods. Molecular structures and vibrational frequencies calculated at the B3LYP/6-311++ G (d, p) level of theory were used in combination with adjusted G2M energetic parameters for RRKM rate constant calculations. Standard heats of formation for cyclohexadienyl and ...
[Rowley, David M.; Lesclaux, Robert; Lightfoot, Phillip D.; Hughes, Kevin; Hurley, Michael D.; et al. Journal of Physical Chemistry, 1992 , vol. 96, # 17 p. 7043 - 7048]
