Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


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


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Matsugi, A.; Miyoshi, A.
Title:   Reactions of o-benzyne with propargyl and benzyl radicals: potential sources of polycyclic aromatic hydrocarbons in combustion
Journal:   Phys. Chem. Chem. Phys.
Volume:   14
Page(s):   9722 - 9728
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012MAT/MIY9722-9728

Reaction:   1H-inden-1-yl → fulvallenyl + C2H2
Reaction order:   1
Temperature:   1000 - 3000 K
Pressure:  1.01 bar
Rate expression:   3.81x1035 [s-1] (T/298 K)-17.62 e-679847 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (10 Torr - 100 atm). The quoted expression is for 1 atm.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 6.42E-10
1100 2.02E-7
1200 2.14E-5
1300 9.88E-4
1400 2.39E-2
1500 3.48E-1
1600 3.37E0
1700 2.34E1
1800 1.24E2
1900 5.22E2
2000 1.82E3
2100 5.39E3
2200 1.39E4
2300 3.21E4
2400 6.66E4
2500 1.27E5
2600 2.24E5
2700 3.69E5
2800 5.73E5
2900 8.45E5
3000 1.19E6