title: Quantum yields and reaction times of photochromic diarylethenes: nonadiabatic ab initio molecular dynamics for normal- and inverse-type.
abstract: Photochromism is a light-induced molecular process that is likely to find its way into future optoelectronic devices. In further optimization of photochromic materials, light-induced conversion efficiencies as well as reaction times can usually only be determined once a new molecule was synthesized. Here we use nonadiabatic ab initio molecular dynamics to study the electrocyclic reaction of diarylethenes, comparing normal- and inverse-type systems. Our study highlights that reaction quantum yields can be successfully predicted in accord with experimental findings. In particular, we find that inverse-type diarylethenes show a significantly higher reaction quantum yield and cycloreversion on times typically as short as 100 fs.
authors.affiliation: Physics Department and Center for Optoelectronics and Photonics Paderborn (CeOPP), Universität Paderborn , Warburger Strasse 100, 33098 Paderborn, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Wiebeler
authors.forename: Stefan
authors.initials: S
authors.lastname: Schumacher