Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 1455-1461 |
| Seitenumfang | 7 |
| Fachzeitschrift | ChemPhysChem |
| Jahrgang | 7 |
| Ausgabenummer | 7 |
| Frühes Online-Datum | 30 Juni 2006 |
| Publikationsstatus | Veröffentlicht - 17 Juli 2006 |
| Extern publiziert | Ja |
Abstract
We present first-principles molecular dynamics simulations of azobenzene and a sterically hindered derivative in the first exited state. The restricted open-shell Kohn-Sham (ROKS) approach is employed to describe the motion in the lowest excited state. The rotational pathway is observed in the molecular dynamics simulations for both azobenzene and its azacrown ether capped derivative.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Atom- und Molekularphysik sowie Optik
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: ChemPhysChem, Jahrgang 7, Nr. 7, 17.07.2006, S. 1455-1461.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - First-principles simulation of the photoreaction of a capped azobenzene
T2 - The rotational pathway is feasible
AU - Nonnenberg, Christel
AU - Gaub, Hermann
AU - Frank, Irmgard
PY - 2006/7/17
Y1 - 2006/7/17
N2 - We present first-principles molecular dynamics simulations of azobenzene and a sterically hindered derivative in the first exited state. The restricted open-shell Kohn-Sham (ROKS) approach is employed to describe the motion in the lowest excited state. The rotational pathway is observed in the molecular dynamics simulations for both azobenzene and its azacrown ether capped derivative.
AB - We present first-principles molecular dynamics simulations of azobenzene and a sterically hindered derivative in the first exited state. The restricted open-shell Kohn-Sham (ROKS) approach is employed to describe the motion in the lowest excited state. The rotational pathway is observed in the molecular dynamics simulations for both azobenzene and its azacrown ether capped derivative.
KW - Azo compounds
KW - Isomerization
KW - Molecular dynamics
KW - Photochemistry
UR - http://www.scopus.com/inward/record.url?scp=33745936205&partnerID=8YFLogxK
U2 - 10.1002/cphc.200600080
DO - 10.1002/cphc.200600080
M3 - Article
AN - SCOPUS:33745936205
VL - 7
SP - 1455
EP - 1461
JO - ChemPhysChem
JF - ChemPhysChem
SN - 1439-4235
IS - 7
ER -