1 December 2017 Analyses of electronic and optical properties of TTF-based azine derivatives
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Proceedings Volume 10603, Photonics, Devices, and Systems VII; 106030X (2017) https://doi.org/10.1117/12.2292296
Event: Photonics Prague 2017, 2017, Prague, Czech Republic
Abstract
Structural, electronic and optical properties of four organic molecules named L1, L2, L3 and L4 were studied theoretically using DFT methodology. The UV-vis absorption spectra were investigated also experimentally when the molecules were dissolved in dicholoromethane. The calculations prove that for chosen molecules better results are obtained applying the LC-BLYP methodology due to the extended charge distribution and polarity of the molecules. The molecules L3 and L4 are characterised by the relatively high dipole moment and the low HOMO-LUMO energy gap splitting. It allows to suppose that these molecules may be useful for the nonlinear optical (NLO) applications. The solvent effect on the optical properties of the molecules was checked. The calculations were performed using polarisable continuum model and the data were compared to the experimental results.
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Lucia Mydlova, Awatef Ayadi, Abdelkrim El-Ghayoury, Bouchta Sahraoui, Malgorzata Makowska-Janusik, "Analyses of electronic and optical properties of TTF-based azine derivatives", Proc. SPIE 10603, Photonics, Devices, and Systems VII, 106030X (1 December 2017); doi: 10.1117/12.2292296; https://doi.org/10.1117/12.2292296
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