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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 NH 3 , C 2 H 5 OH, and (CH 3 ) 2 CO molecules
Author(s) -
Chashchikhin Vladimir,
Rykova Elena,
Scherbinin Andrei,
Bagaturyants Alexander
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24257
Subject(s) - time dependent density functional theory , density functional theory , chemistry , absorption spectroscopy , adsorption , molecule , absorption (acoustics) , cluster (spacecraft) , spectral line , amorphous solid , molecular dynamics , photochemistry , computational chemistry , analytical chemistry (journal) , materials science , crystallography , organic chemistry , optics , physics , astronomy , composite material , computer science , programming language
The interaction of small analyte molecules (NH 3 , C 2 H 5 OH, and (CH 3 ) 2 CO) 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 SiH 3 OH model and an extended Si 10 O 11 (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 dye–analyte 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. © 2012 Wiley Periodicals, Inc.