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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 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.

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Metadaten
Author:Jochen Rene Matis, Jan Boyke Schoenborn, Peter SaalfrankORCiDGND
DOI:https://doi.org/10.1039/c5cp00987a
ISSN:1463-9076 (print)
ISSN:1463-9084 (online)
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=25959839
Parent Title (English):Physical chemistry, chemical physics : a journal of European Chemical Societies
Publisher:Royal Society of Chemistry
Place of publication:Cambridge
Document Type:Article
Language:English
Year of first Publication:2015
Year of Completion:2015
Release Date:2017/03/27
Volume:17
Issue:21
Pagenumber:8
First Page:14088
Last Page:14095
Funder:Deutsche Forschungsgemeinschaft (DFG) via collaborative research centerSFB 658 [SFB 658]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert