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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 50: Poster Session III
CPP 50.41: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1C
Isodesmic or cooperative? The self-assembly scenario of azobenzene stars unravelled in computer simulations — •Vladyslav Savchenko1, Markus Koch1, Aleksander S. Pavlov2, Marina Saphiannikova1, and Olga Guskova1 — 1IPF Dresden — 2Department of Physical Chemistry, Faculty of Chemistry and Technology, Tver State University, Tver, Russia
Employing a number of computer simulation techniques, we quantify the intermolecular interactions between three-armed azobenzene stars with benzene-1,3,5-tricarboxamide core [1]. Our results suggest that during the formation of ordered phases [2, 3], these molecules prefer to build columns in which stars are held together via weak interactions whose strength growths with increasing the size of the aggregate. This phenomenon called cooperative self-assembly is proven for azobenzene stars in aqueous solution by calculating the binding energies, hydrogen bond lengths and macrodipoles. The simulations clearly attribute the cooperativity of the self-assembly to the development of a macrodipole, in other words, to the redistribution of the electronic density along the column. This, in turn, enhances the strength of the hydrogen bonds, and subsequently the intermolecular coupling in the stacks [4].
This work is funded by the DFG projects GU1510/3-1 and GU1510/5-1.
[1] M. Koch, et al. J. Phys. Chem. B 2017, 121, 8854. [2] S. Lee, et al. Langmuir 2013, 29, 5869. [3] M. Koch, et al. Langmuir 2019, 35, 14659. [4] V. Savchenko, et al. Molecules 2019, 24, 4387.