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

  • 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.

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Metadaten
Author details:Jochen René Matis, Jan Boyke Schönborn, Peter SaalfrankORCiDGND
DOI:https://doi.org/10.1039/C5CP00987A
ISSN:1463-9076
ISSN:1463-9084
Title of parent work (English):Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies
Publisher:The Royal Society of Chemistry
Place of publishing:Cambridge
Publication type:Article
Language:English
Date of first publication:2015/05/06
Publication year:2015
Publishing institution:Universität Potsdam
Release date:2016/04/12
Issue:17
First page:14088
Last Page:14095
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
DDC classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer review:Referiert
Publishing method:Open Access
Grantor:RSC
License (English):License LogoCreative Commons - Namensnennung 3.0 Unported
External remark:Zweitveröffentlichung als Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 215
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