Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Angels González-Lafont, José M. Lluch

Research output: Contribution to journalArticleResearchpeer-review

11 Citations (Scopus)

Abstract

The reaction between the OH radical and glycolaldehyde has been theoretically studied for the first time. By means of preliminary MP2(FC)/6-31G*, B3LYP/6-31G*, CBS-Q, G2, and G3 electronic structure calculations, two main processes have been determined, CH2OHCHO + OH → CH2OHCO + H2O and CH2OHCHO + OH → CHOHCHO + H2O, in clear agreement with experimental data. Then the variational transition-state theory rate constants with multidimensional tunneling corrections (when necessary) (VTST-MT) have been calculated using dual-level interpolation algorithms. The theoretical rate constant for the global process at 298 K of 3.83 × 10-11 cm3 molecule-1 s-1 is in reasonable agreement with the experimental value. In the temperature range 100-350 K, we predict a clear inverse dependence of the global rate constant on temperature.
Original languageEnglish
Pages (from-to)5117-5125
JournalJournal of Physical Chemistry A
Volume108
Issue number23
DOIs
Publication statusPublished - 10 Jun 2004

Fingerprint

Dive into the research topics of 'Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation'. Together they form a unique fingerprint.

Cite this