Dresden 2017 – wissenschaftliches Programm
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 Guskova1,3 — 1Leibniz-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 . 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).
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