Molecular modeling of ascorbic acid electronic spectra in solutions of different polarity

S. A. Kutsenko; Y. S. Danyaeva; S. V. Sitnikova

doi:10.1117/12.2522804

3 June 2019 Molecular modeling of ascorbic acid electronic spectra in solutions of different polarity

S. A. Kutsenko, Y. S. Danyaeva, S. V. Sitnikova

Author Affiliations +

Proceedings Volume 11066, Saratov Fall Meeting 2018: Laser Physics, Photonic Technologies, and Molecular Modeling; 110661C (2019) https://doi.org/10.1117/12.2522804
Event: International Symposium on Optics and Biophotonics VI: Saratov Fall Meeting 2018, 2018, Saratov, Russian Federation

Abstract

The results of molecular modeling of ascorbic acid electronic spectra in different solutions are represented. Geometric parameters and characteristics of electronic spectra of an isolated molecule and a molecule in solutions are determined within the framework of two models of solvation. It was shown that the increase of the dipole moment and the dielectric constant of the solvent leads to shift in the spectral bands and a change of the oscillators strength of the electronic transitions.

Citation Download Citation

S. A. Kutsenko, Y. S. Danyaeva, and S. V. Sitnikova "Molecular modeling of ascorbic acid electronic spectra in solutions of different polarity", Proc. SPIE 11066, Saratov Fall Meeting 2018: Laser Physics, Photonic Technologies, and Molecular Modeling, 110661C (3 June 2019); https://doi.org/10.1117/12.2522804

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