Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

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

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
Author(s):   Dehestani, M.; Shojaie, F.
Title:   Multichannel RRKM study on the mechanism and kinetics of the CH3Cl+OH reaction
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   1307 - 1315
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012DEH/SHO1307-1315

Reaction:   CH3Cl + ·OH + ClCH2OH
Reaction order:   2
Temperature:   200 - 2000 K
Pressure:  1.01 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   The kinetics and mechanism of the reaction of OH with methyl chloride have been theoretically studied. The potential energy surface for each possible pathway has been investigated by the G2MP2 method. The rate constants for channels leading to several products have been calculated by multichannel-Rice-Ramsperger-Kassel-Marcus (RRKM) theory over a temperature range 200–2000 K. The results show the major channel is hydrogen abstraction mechanism. The results for individual channels are reported in a tabular format, with no Arrhenius expressions given.

View full bibliographic record.