Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty

More...


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
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:   (CH3)2CO + Phenyl → C6H5C(O*)(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 9.4 kcal/mol

View full bibliographic record.