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.
Author details: | Jochen René Matis, Jan Boyke Schönborn, Peter SaalfrankORCiDGND |
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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): | Creative Commons - Namensnennung 3.0 Unported |
External remark: | Zweitveröffentlichung als Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 215 |