Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 27: Photoswitchable Materials

CPP 27.2: Vortrag

Dienstag, 21. März 2017, 14:15–14:30, ZEU 114

Tris(azobenzene) star: A theoretical study of the isomerization states and self-organization of this multiphotochromic compound — •Markus Koch1,2 and Olga Guskova1,31Leibniz-Institute of Polymer Research Dresden, Hohe Str. 6, 01069 Dresden — 2Institute of Theoretical Physics, Technische Universität Dresden, 01069 Dresden — 3Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062 Dresden

Three-arm azobenzene derivative, a star-shaped molecule with three azobenzene (azo) groups, symmetrically attached to a central unit, has potential to be a new photooptical medium for optical recording [1]. Since it contains more than one azo-group, this system exhibits multiple isomers with diverse optical properties due to irradiation with an intensity or polarization interference pattern.

Here we show the results of DFT calculations of three-arm azo isomers, considering the changes in molecular volume, dipole moment, the first static hyperpolarizability and UV-vis spectra going from all-trans to all-cis state. Using all-atom MD simulations, we show the process of self- organization of tris(azobenzene) stars in a bulk solvent and characterize the forming clusters in terms of size, shape and stability.

We highly appreciate the financial support from DFG (project GU 1510/3-1).

[1] N.S. Yadavalli, M. Saphiannikova, S. Santer, Appl. Phys. Lett. 105, 051601 (2014).

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