Kinetics Database Logo     Home
©NIST, 2022
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article

Citation

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

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Wang, K.; Villano, S. M.; Dean, A. M.
Title:   Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions
Journal:   J. Phys. Chem. A
Volume:   119
Page(s):   7205 - 7221
Year:   2015
Reference type:   Journal article
Squib:   2015WAN/VIL7205-7221

Reaction:   CH2=CHCH2CH2·Cyclobutyl
Reaction order:   1
Temperature:   500 - 1500 K
Rate expression:   3.1x1010 [s-1] (T/298 K)1.08 e-127194 [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 rate constants were calculated using transition state theory with tunneling correction.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 2.80E-3
600 5.58E-1
700 2.52E1
800 4.47E2
900 4.25E3
1000 2.60E4
1100 1.16E5
1200 4.06E5
1300 1.18E6
1400 2.96E6
1500 6.62E6