TY  - JOUR
A1  - Matis, Jochen Rene
A1  - Schoenborn, Jan Boyke
A1  - Saalfrank, Peter
T1  - A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - Photodriven molecular switches are sometimes hindered in their performance by forming byproducts which act as dead ends in sequences of switching cycles, leading to rapid fatigue effects. Understanding the reaction pathways to unwanted byproducts is a prerequisite for preventing them. This article presents a study of the photochemical reaction pathways for byproduct formation in the photochromic switch 1,2-bis-(3-thienyl)-ethene. Specifically, using single-and multi-reference methods the post-deexcitation reaction towards the byproduct in the electronic ground state S-0 when starting from the S-1-S-0 conical intersection (CoIn), is considered in detail. We find an unusual low-energy pathway, which offers the possibility for the formation of a dyotropic byproduct. Several high-energy pathways can be excluded with high probability.
Y1  - 2015
U6  - https://doi.org/10.1039/c5cp00987a
SN  - 1463-9076
SN  - 1463-9084
VL  - 17
IS  - 21
SP  - 14088
EP  - 14095
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -