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):   Denis, P.A.; Ventura, O.N.; Le, H.T.; Nguyen, M.T.
Title:   Density functional study of the decomposition pathways of nitroethane and 2-nitropropane
Journal:   Phys. Chem. Chem. Phys.
Volume:   5
Page(s):   1730 - 1738
Year:   2003
Reference type:   Journal article
Squib:   2003DEN/VEN1730-1738

Reaction:   C2H5NO2 → cis-HONO + C2H4
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Some properties of the decomposition pathways of nitroethane (1) and 2-nitropropane (2) were studied computationally at the B3LYP/6-311+G(3df,2p) level. It was found that the concerted molecular elimination pathway is the most favorable decomposition channel. Other eventually important mechanistic routes were also investigated. Concerted molecular elimination of HONO in both nitroalkanes proceeds through relatively high barriers, 42.0 kcal mol-1 and 39.2 kcal mol-1 for 1 and 2, respectively. The enthalpies of formation of nitroethane and 2-nitropropane were also estimated. The accuracy of the density functional calculations is discussed at the light of the available experimental results.

View full bibliographic record.