Insight into chemical reactions from first-principles simulations: The mechanism of the gas-phase reaction of OH radicals with ketones

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Irmgard Frank
  • Michele Parrinello
  • Andreas Klamt

Externe Organisationen

  • Max-Planck-Institut für Festkörperforschung
  • Bayer AG
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)3614-3617
Seitenumfang4
FachzeitschriftJournal of Physical Chemistry A
Jahrgang102
Ausgabenummer20
Frühes Online-Datum28 Apr. 1998
PublikationsstatusVeröffentlicht - 14 Mai 1998
Extern publiziertJa

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 Sachgebiete

Zitieren

Insight into chemical reactions from first-principles simulations: The mechanism of the gas-phase reaction of OH radicals with ketones. / Frank, Irmgard; Parrinello, Michele; Klamt, Andreas.
in: Journal of Physical Chemistry A, Jahrgang 102, Nr. 20, 14.05.1998, S. 3614-3617.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Download
@article{bb3b4c7fdd164c3eb24449e6fc548047,
title = "Insight into chemical reactions from first-principles simulations: The mechanism of the gas-phase reaction of OH radicals with ketones",
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.",
author = "Irmgard Frank and Michele Parrinello and Andreas Klamt",
year = "1998",
month = may,
day = "14",
doi = "10.1021/jp980531y",
language = "English",
volume = "102",
pages = "3614--3617",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "20",

}

Download

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 -