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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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          Most cited references 19

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          Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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            VMD: Visual molecular dynamics

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              Electronic structure calculations on workstation computers: The program system turbomole

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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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