title: On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches.
abstract: 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.
authors.affiliation: Theoretische Chemie, Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm, Germany.
authors.forename: Gernot
authors.initials: G
authors.lastname: Füchsel
authors.forename: Tillmann
authors.initials: T
authors.lastname: Klamroth
authors.forename: Jadranka
authors.initials: J
authors.lastname: Dokić
authors.forename: Peter
authors.initials: P
authors.lastname: Saalfrank