Details
| Original language | English |
|---|---|
| Pages (from-to) | 3614-3617 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry A |
| Volume | 102 |
| Issue number | 20 |
| Early online date | 28 Apr 1998 |
| Publication status | Published - 14 May 1998 |
| Externally published | Yes |
Abstract
The gas-phase reaction of OH radicals with ketones is investigated using Car-Parrinello molecular dynamics. With a set of dynamical simulations we show that two different reaction mechanisms are important in this system. At higher energies the normal abstraction of hydrogen atoms dominates. In contrast, at low energies the formation of a seven-membered ring is observed that causes an enhancement of the abstraction of the hydrogen atoms at the β carbon atoms.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 102, No. 20, 14.05.1998, p. 3614-3617.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Insight into chemical reactions from first-principles simulations
T2 - The mechanism of the gas-phase reaction of OH radicals with ketones
AU - Frank, Irmgard
AU - Parrinello, Michele
AU - Klamt, Andreas
PY - 1998/5/14
Y1 - 1998/5/14
N2 - The gas-phase reaction of OH radicals with ketones is investigated using Car-Parrinello molecular dynamics. With a set of dynamical simulations we show that two different reaction mechanisms are important in this system. At higher energies the normal abstraction of hydrogen atoms dominates. In contrast, at low energies the formation of a seven-membered ring is observed that causes an enhancement of the abstraction of the hydrogen atoms at the β carbon atoms.
AB - The gas-phase reaction of OH radicals with ketones is investigated using Car-Parrinello molecular dynamics. With a set of dynamical simulations we show that two different reaction mechanisms are important in this system. At higher energies the normal abstraction of hydrogen atoms dominates. In contrast, at low energies the formation of a seven-membered ring is observed that causes an enhancement of the abstraction of the hydrogen atoms at the β carbon atoms.
UR - http://www.scopus.com/inward/record.url?scp=0000943543&partnerID=8YFLogxK
U2 - 10.1021/jp980531y
DO - 10.1021/jp980531y
M3 - Article
AN - SCOPUS:0000943543
VL - 102
SP - 3614
EP - 3617
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 20
ER -