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Indandiazocines: unidirectional molecular switches

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      Abstract

      We report theoretical investigations on azobenzene-based indandiazocines, novel chiral systems that perform unidirectional cis ↔ trans isomerizations upon photoexcitation. For three different systems of this kind, we have simulated excited-state surface-hopping trajectories for both isomerization directions, using a configuration-interaction treatment based on system-specifically reparametrized semiempirical AM1 theory. Our results are also compared to experimental and theoretical results for the parent system diazocine. We show that, as intended by design, the trans → cis bending of the azo unit in these indandiazocines can only happen in one of the two possible directions due to steric constraints, which is a new feature for photoswitches and a necessary prerequisite for directional action at the nanoscale.

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      Most cited references 19

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            Author and article information

            Affiliations
            Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstraße 40, D-24098 Kiel, Germany
            Author notes
            [* ]Corresponding author's e-mail address: hartke@ 123456pctc.uni-kiel.de
            Contributors
            Journal
            SOR-CHEM
            ScienceOpen Research
            ScienceOpen
            2199-1006
            29 January 2015
            : 0 (ID: bdd94554-c0d3-4aeb-87f7-73b1bf98d860 )
            : 0
            : 1-10
            2456:XE
            10.14293/S2199-1006.1.SOR-CHEM.ARDTLN.v1
            © 2015 Tim Raeker and Bernd Hartke.

            This work has been published open access under Creative Commons Attribution License CC BY 4.0 , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conditions, terms of use and publishing policy can be found at www.scienceopen.com .

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            Figures: 8, Tables: 7, References: 30, Pages: 10
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