jp506316w_si_003.mpg (2.81 MB)
Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type
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posted on 2014-09-11, 00:00 authored by Christian Wiebeler, Stefan SchumacherPhotochromism 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.