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):   Mora-Diez, N.; Boyd, R.J.
Title:   A Computational Study of the Kinetics of the NO3 Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO: X = F, Cl, H, CH3)
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   384 - 394
Year:   2002
Reference type:   Journal article
Squib:   2002MOR/BOY384-394

Reaction:   nitrate + HC(O)Cl → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   2.19x10-11 [cm3/molecule s] e-37000 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   CCSD(T)/6-311G(d,p)//MP2-(FC) (for NO3) and BH&HLYP/6-311G(d,p), classical TST with unsymmetrical Eckart tunneling correction, tunneling is significant for FCHO and ClCHO so A factor is gross estimate for these reactions

View full bibliographic record.