TY  - JOUR
A1  - Füchsel, Gernot
A1  - Klamroth, Tillmann
A1  - Dokic, Jadranka
A1  - Saalfrank, Peter
T1  - On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches
T2  - The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry
N2  - We report quantum chemical calculations, mostly based on density functional theory, on azobenzene and substituted azobenzenes as neutral molecules or ions, in ground and excited states. Both the cis and trans configurations are computed as well as the activation energies to transform one isomer into the other and the possible reaction paths and reaction surfaces along the torsion and inversion modes. All calculations are done for the isolated species, but results are discussed in light of recent experiments aiming at the switching of surface mounted azobenzenes by scanning tunneling microscopes.
Y1  - 2006
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/47035
SN  - 1520-6106
VL  - 110
IS  - 33
SP  - 16337
EP  - 16345
PB  - Soc.
CY  - Washington
ER  -