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DFT modeling of band shifts and widths in the absorption spectrum of a 9-(diphenylamino)acridine/silica receptor center upon its interaction with gas-phase NH3, C2H5OH, and (CH3)2CO moleculesстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Chashchikhin Vladimir, Rykova Elena, Scherbinin Andrei, Bagaturyants Alexander
- Журнал: International Journal of Quantum Chemistry
- Том: 112
- Номер: 18
- Год издания: 2012
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 3110
- Последняя страница: 3118
- DOI: 10.1002/qua.24257
- Аннотация: Abstract: The interaction of small analyte molecules (NH3, C2H5OH, and (CH3)2CO) in the gas phase with the 9-(diphenylamino)acridine dye adsorbed on an amorphous silica surface is studied by density functional theory (DFT) calculations using the cluster approach. Two cluster models for the silica surface are considered: a small SiH3OH model and an extended Si10O11(OH)18 one, constructed using classical molecular dynamics simulations. The electronic absorption spectra of the adsorbed dye are calculated within the time-dependent density functional theory (TDDFT) formalism and the effects of dyeanalyte interactions are investigated. The spectral line broadening due to vibrations is estimated within the Pekar model. A computationally efficient procedure is proposed for the prediction of changes in the absorption spectra of organic dyes adsorbed on silica on their interaction with analytes. (c) 2012 Wiley Periodicals, Inc.
- Добавил в систему: Щербинин Андрей Владимирович