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



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):   Ji, Y.; Zhao, J.; Terazono, H.; Misawa, K.; Levitt, N.P.; Li, Y.; Lin, Y.; Peng, J.; Wang, Y.; Duan, L.; Pan, B.; Zhang, F.; Feng, X.; An, T.; Marrero-Ortiz, W.; Secrest, J.; Zhang, A.L.; Shibuya, K.; Molina, M.J.; Zhang, R.
Title:   Reassessing the atmospheric oxidation mechanism of toluene
Journal:   Proc. Natl. Acad. Sci.
Volume:   114
Page(s):   8169 - 8174
Year:   2017
Reference type:   Journal article
Squib:   2017JI/ZHA8169-8174

Reaction:   1-methyl-4-hydroxy-1,5-cyclohexadienyl + O24-Methylphenol + HO2
Reaction order:   2
Temperature:   298 K
Rate expression:   2.4x10-15 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Activation energy of 4.1 kcal/mol is also given.

View full bibliographic record.