Kinetics and Mechanism for the H-for-X Exchange Process in the H+ C~ 6H~ 5X Reactions: A Computational Study

IV Tokmakov, MC Lin

Index: Park; Gheyas; Lin International Journal of Chemical Kinetics, 2001 , vol. 33, # 1 p. 64 - 69

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Citation Number: 17

Abstract

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 ...