Abstract
The design applying the density functional theory time dependent (DFT-TD) method of molecular OR logical functions from the ditiHeno[3,2-b:2′,3′-d]thiophene and azo-dye Disperse Orange 3 (DO3) molecules joined with various electron-insulator bridges are performed. The obtained results of the geometry optimization indicate the similarity of the spatial structures of these supermolecules, while the charge distribution in the various excited states are different. Additionally, the isomerization of the D03 molecule is present despite this molecule connection to supermolecules. However, the twisting conformation should be obtained in the supermolecules consist on the above molecule joined with -N=N- or -CH2-CH2-bridge fragments. These results indicate influence of bridge fragments to properties of the supermolecules.
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Tamuliene, J., Balevicius, M.L., Tamulis, A., Tamulis, V. (2003). Charge Transfer in Molecular Logical Device Possessing Different Molecular Bridges. In: Charra, F., Agranovich, V.M., Kajzar, F. (eds) Organic Nanophotonics. NATO Science Series, vol 100. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0103-8_7
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DOI: https://doi.org/10.1007/978-94-010-0103-8_7
Publisher Name: Springer, Dordrecht
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