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  Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study

Spörkel, L., Jankowska, J., & Thiel, W. (2015). Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study. Journal of Physical Chemistry B, 119(6), 2702-2710. doi:10.1021/jp5095678.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0026-BF37-E Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002A-E2C7-B
Genre: Journal Article

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 Creators:
Spörkel, Lasse1, Author           
Jankowska, Joanna2, 3, Author
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, 93 Zwirki i Wigury St., 02-089 Warsaw, Poland, ou_persistent22              
3Faculty of Chemistry, University of Warsaw, 1 Pasteura St., 02-093 Warsaw, Poland, ou_persistent22              

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 Abstract: Photoswitching of simple photochromic molecules attracts substantial attention because of its possible role in future photon-driven molecular electronics. Here we model the full photoswitching cycle of a minimal photochromic Schiff base–salicylidene methylamine (SMA). We perform semiempirical nonadiabatic on-the-fly photodynamics simulations at the OM2/MRCI level and thoroughly analyze the structural time evolution and switching efficiency of the system. We also identify and examine in detail the crucial steps in the SMA photochemistry ruled by excited-state intramolecular proton transfer. The results place the investigated model aromatic Schiff base among the promising candidates for novel photoswitching molecular materials. Our study also shows the potential of the semiempirical multireference photodynamics simulations as a tool for early stage molecular photodevice design.

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Language(s): eng - English
 Dates: 2014-10-222014-09-222014-10-232014-11-042015-02-12
 Publication Status: Issued
 Pages: 9
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp5095678
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Title: Journal of Physical Chemistry B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 119 (6) Sequence Number: - Start / End Page: 2702 - 2710 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370