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O. L. Pavlenko, A. M. Gaponov, A. I. Lesiuk, I. P. Pundyk, O. P. Dmytrenko, M. P. Kulish, P. Yu. Kobzar, V. V. Kurdiukov, and O. D. Kachkovskyy
«Electronic Structure of the Cyanine Dye Bases within the Solvents and Films»
PACS numbers: 31.15.-p, 31.70.-f, 33.20.Kf, 33.20.Lg, 33.70.Jg, 61.46.Bc, 78.67.Bf
The systematic investigation of the electronic properties of a series of cyanine dyes’ bases, which have different location of two-coordinated nitrogen atom, is performed by quantum-chemistry modelling and optical absorption spectroscopy of those matters within the solvents and films. The calculations yield as a result the equilibrium geometry, the charge distribution, the form of molecular orbitals and the electronic transitions of the dyes’ molecules and their aggregates. The LUMO–HOMO transition is revealed to be prevailing, which is verified by the spectra of optical absorption of solvents. The broadening of the dyes’ absorption spectra, in comparison with the spectra in solvents, takes place due to the formation of complexes of the dyes’ molecules.
Keywords: cyanine bases, optical transitions, electronic structure, quantum-chemistry modelling
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