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Kinetics and mechanism for the H-for-X exchange process in the H + C6H5X reactions: A computational study

✍ Scribed by I. V. Tokmakov; M. C. Lin

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
373 KB
Volume
33
Category
Article
ISSN
0538-8066

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✦ Synopsis

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 cyclohexadienyl, 6‐methyl radicals calculated through isodesmic reactions amounted to 49.5 Β± 2 and 42.9 Β± 3 kcal/mol, respectively. Rate constants for various elementary reactions involved in the H‐for‐X exchange (X = D, CH~3~) were calculated and closely correlated with the available experimental kinetic data. Β© 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 633–653, 2001

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