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Issue 21, 2015
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A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch

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Abstract

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 S0 when starting from the S1–S0 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.

Graphical abstract: A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch

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Supplementary files

Article information


Submitted
16 Feb 2015
Accepted
01 May 2015
First published
06 May 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 14088-14095
Article type
Paper

A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch

J. R. Matis, J. B. Schönborn and P. Saalfrank, Phys. Chem. Chem. Phys., 2015, 17, 14088
DOI: 10.1039/C5CP00987A

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    [Original citation] - Published by The Royal Society of Chemistry.

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