Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 64: Nanostructures, Nanostructuring and Nanosized Soft Matter II
CPP 64.6: Vortrag
Donnerstag, 15. März 2018, 10:45–11:00, PC 203
Unraveling the role of TTBC isomers in self-assembled tubular aggregates — •Jörg Megow1, Tillmann Klamroth1, Hans von Berlepsch2, Craig N. Lincoln3, and Jürgen Hauer3 — 1Universität Potsdam, Karl-Liebknecht-Str. 24-25, 14476 Potsdam — 2Freie Universität Berlin, Fabeckstr. 34a, 14195 Berlin — 3Technische Universität München, Lichtenbergstraße 4, 85748 Garching
In [1], a structure model for mono-walled tubular aggregates of 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloro-benzimidazolocarbocyanine iodide (TTBC) was proposed. There, the relative intensities and excitation energies of J- and H-bands could be explained satisfactorily. In [2], two isomers of the TTBC molecule have been discussed. In our present work we found a variety of TTBC isomers in the electronic ground state using density functional theory (DFT). Hence, the question arises which of those isomers is/are involved in the building of TTBC aggregates. Our molecular dynamics simulations together with the DFT results now give a strong hint that TTBC molecules within a tubular structure adopt nearly flat conformations which do not correspond to any of the geometries of the different ground state isomers. This can be explained by the rather flat potential energy surface of the TTBC conformational space.
[1] C. Friedl, T. Renger, H. v. Berlepsch, K. Ludwig, M. Schmidt am Busch, and J. Megow, Phys. Chem. C, 2016, 120 (34), 19416 [2] M. Aydin, Ö. Dede, and D.L. Akins, J. Chem. Phys., 2011, 134(6):064325