Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



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

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Yao, Q.; Cao, X.-M.; Zong, W.-G.; Sun, X.-H.; Li, Z.-R.; Li, X.-Y.
Title:   Potential Energy Surface for Large Barrierless Reaction Systems: Application to the Kinetic Calculations of the Dissociation of Alkanes and the Reverse Recombination Reactions
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   4869 - 4881
Year:   2018
Reference type:   Journal article
Squib:   2018YAO/CAO4869-4881

Reaction:   2,2,4-Trimethylpentane → (CH3)2CHCH2C(·)(CH3)2 + ·CH3
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   7.47x1020 [s-1] (T/298 K)-2.84 e-394306 [J/mole]/RT
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 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 (0.01 - 100 atm of Ar) in the supporting information for the article. The quoted expression is for the high-pressure limit.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 1.10E-21
600 4.82E-15
700 2.49E-10
800 8.13E-7
900 4.22E-4
1000 6.08E-2
1100 3.46E0
1200 9.81E1
1300 1.63E3
1400 1.79E4
1500 1.41E5
1600 8.47E5
1700 4.08E6
1800 1.63E7
1900 5.60E7
2000 1.69E8