Details
| Original language | English |
|---|---|
| Pages (from-to) | 1455-1461 |
| Number of pages | 7 |
| Journal | ChemPhysChem |
| Volume | 7 |
| Issue number | 7 |
| Early online date | 30 Jun 2006 |
| Publication status | Published - 17 Jul 2006 |
| Externally published | Yes |
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.
Keywords
- Azo compounds, Isomerization, Molecular dynamics, Photochemistry
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: ChemPhysChem, Vol. 7, No. 7, 17.07.2006, p. 1455-1461.
Research output: Contribution to journal › Article › Research › 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 -