title: Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solution.
abstract: A force field to induce isomerisation of photoswitchable azobenzene groups embedded in molecular materials has been developed in the framework of force field molecular dynamics simulations. A molecular mechanics switching potential has been tuned so as to reproduce both the correct photoisomerisation timescale and mechanism that has been generated by reference nonadiabatic ab initio molecular dynamics. As a first application, we present a force field molecular dynamics study of a prototype photoswitchable foldamer in acetonitrile as solvent. Our analyses reveal that the photoisomerisation of the azobenzene unit embedded in the foldamer occurs via the so-called NN-twist mechanism, and that there exist several distinct unfolding channels for the helix that could be exploited in novel applications of photoresponsive materials.
authors.affiliation: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Böckmann
authors.forename: Sebastian
authors.initials: S
authors.lastname: Braun
authors.forename: Nikos L
authors.initials: NL
authors.lastname: Doltsinis
authors.forename: Dominik
authors.initials: D
authors.lastname: Marx