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Author(s):   Choi, Y.M.; Lin, M.C.
Title:   Kinetics and mechanisms for the reactions of phenyl radical with ketene and its deuterated isotopomer: An experimental and theoretical study
Journal:   ChemPhysChem
Volume:   5
Page(s):   225 - 232
Year:   2004
Reference type:   Journal article
Squib:   2004CHO/LIN225-232

Reaction:   H2C=C=O + Phenyl → Products
Reaction order:   2
Temperature:   301 - 474 K
Pressure:  2.67E-2 - 1.00E-1 bar
Rate expression:   9.8x10-13 [±2.99x10-13 cm3/molecule s] e-9645 [±831 J/mole]/RT
Category:  Experiment
Data type:   Absolute value measured directly
Pressure dependence:   None reported
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Flash photolysis (laser or conventional)
Time resolution:   In real time
Analytical technique:   Other (direct)
Comments:   The authors studied the kinetics and mechanism for the reaction of phenyl radical (C6H5)with ketene by the cavity ring-down spectrometric (CRDS) technique and hybrid DFT and ab initiomolecular orbital calculations. Phenyl radicals were generated by laser photolysis of C6H5NO at 248 nm and the phenyl radical monitored using the transition at 504.8 nm.

Ketene and deuterioketene were found to react at the same rate, suggesting that H abstraction is unimportant at the studied temperatures. The deuterio compound was studied at only two temperatures (318 K and 447 K); the listed rate parameters were derived by the authors using all results. Reported uncertainties in the rate data are 1 standard deviation.

A mechanistic analysis and potential energy surface is given based on the calculations.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
301 2.08E-14
325 2.76E-14
350 3.56E-14
375 4.44E-14
400 5.39E-14
425 6.39E-14
450 7.44E-14
474 8.48E-14