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, L.; Wang, L.
Title:   Atmospheric oxidation mechanism of acenaphthene initiated by OH radicals
Journal:   Atmos. Environ.
Volume:   243
Page(s):  
Year:   2020
Reference type:   Journal article
Squib:   2020WAN/WAN117870

Reaction:   Acenaphthene + ·OH → 1-Acenaphthenyl + H2O
Reaction order:   2
Temperature:   298 K
Rate expression:   6.6x10-12 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. Rate constant was calculated using transition state theory. Potential energy surfaces of subsequent atmospheric reactions of the product were studied and rate constants were calculated using transition state theory. M06-2X//M06-2X and ROCBS-QB3//M06-2X quantum chemical methods were used. The quoted value was obtained using the latter method.

View full bibliographic record.