Тип публикации: доклад, тезисы доклада, статья из сборника материалов конференций
Конференция: International Conference on Pulsed Lasers and Laser Applications
Год издания: 2021
Идентификатор DOI: 10.1117/12.2613980
Ключевые слова: chitosan, density functional theory, eosin y, erythrosin b, fluorescein, polarizable continuum model, time-dependent procedure
Аннотация: Recently, there has been an increased interest in natural polysaccharides, in particular, chitosan, which are widely used in medicine and industry. Chitosan labeled with fluorescein dyes acquires additional optical properties that can be used in sensing and delivery systems. Mechanism of binding of a polymer to a label largely deteПоказать полностьюrmines the field of its possible applications. The quantum chemical calculation using the B3LYP/aug-cc-pVDZ theory level has been made in order to contribute to the understanding of intermolecular interactions. The geometry of fluorescein, eosin Y, and erythrosin B in the dianionic, monoanionic, and neutral quinoid forms interacting with chitosan has been optimized and the absorption spectra have been calculated using the time-dependent density functional theory taking into account the solvent. The comparison of the calculated absorption spectra with the experimental data has shown a major role of the electrostatic mechanism in binding of anionic dyes to the protonated chitosan groups. © COPYRIGHT SPIE. Downloading of the abstract is permitted for personal use only.
Журнал: Proceedings of SPIE - The International Society for Optical Engineering
Выпуск журнала: Vol. 12086
Номера страниц: 120861
ISSN журнала: 0277786X
Издатель: SPIE