Kinetics Database Resources
Rate Our Products and Services
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
 |
Home ©NIST, 2013 Accessibility information |
Title: Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical
Journal: J. Phys. Chem. A
Volume: 111
Page(s): 3922 - 3931
Year: 2007
Reference type: Journal article
Squib: 2007KIS/MEB3922-3931
Reaction:
C2H2 + Benzyl → Indene + H·
Reaction order:
2
Temperature:
300 - 3000
K
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
Reaction potential energy surface was studied using quantum chemistry. Rate constants were calculated for individual addition and isomerization steps using transition state theory; however, the rate constants for the overall reaction are not reported. Rate constants for individual reaction steps are presented in a tabular format. No Arrhenius expressions are given for temperature dependences.
View full bibliographic record.