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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:Jochen René Matis, Jan Boyke Schönborn, Peter SaalfrankORCiDGND
URN:urn:nbn:de:kobv:517-opus4-89594
Series (Serial Number):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (215)
Document Type:Postprint
Language:English
Year of Completion:2015
Publishing Institution:Universität Potsdam
Release Date:2016/04/12
First Page:14088
Last Page:14095
Source:Phys. Chem. Chem. Phys. (2015) Nr. 17, 14088-14095. - DOI: 10.1039/C5CP00987A
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert
Publication Way:Open Access
Licence (English):License LogoCreative Commons - Attribution 3.0 unported
Notes extern:Bibliographieeintrag der Originalveröffentlichung/Quelle