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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 cistrans 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 transcis 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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          VMD: Visual molecular dynamics

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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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