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Author(s):   Choi, Y.M.; Park, J.; Lin, M.C.
Title:   Experimental and Computational Studies of the Kinetics and Mechanisms for C6H5 Reactions with Acetone -h6 and -d6
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   7755 - 7761
Year:   2003
Reference type:   Journal article
Squib:   2003CHO/PAR7755-7761

Reaction:   Acetone + Phenyl → C6H5OC*(CH3)2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Combined experimental and quantum study. C6H5 produced by 248 nm KrF excimer laser photolysis of C6H5NO. C6H5 detected using cavity ring down spectroscopy at 504.8 nm versus time. Typical acetone 0-0.35 torr in 20-75 torr Argon. Used both acetone and deuterated acetone (d6).

DFT quantum calculations B3LYP/aug-cc-pvTZ energies. Rate expressions calculated using Truhlars Polyrate program. Tunneling correction CVT/SCT employed.

Quantum calculations found abstraction barrier of about 3.9 kcal/mol, C addition channel with barrier of about 9.4 kcal/mol, and O addition channel with barrier of about 12.4 kcal/mol. Thus, abstraction dominates. C addition channel can lead to beta scission of CH3 and formation of methyl phenyl ketone with calculated barrier of about 8.1 kcal/mol

Calculated barrier height of 12.4 kcal/mol

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