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Surface‐enhanced Raman scattering and density functional theory studies of bis(4‐aminophenyl)sulfone
Author(s) -
DiazFleming Guillermo,
Célis Freddy,
Fredes Carlos,
CamposVallette Marcelo,
Aliaga Alvaro E.,
Koch Rainer
Publication year - 2010
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2409
Subject(s) - raman scattering , raman spectroscopy , density functional theory , silver nanoparticle , sulfone , molecule , cluster (spacecraft) , chemistry , nanoparticle , molecular physics , materials science , computational chemistry , analytical chemistry (journal) , chemical physics , nanotechnology , optics , organic chemistry , physics , computer science , programming language
Raman and surface‐enhanced Raman scattering (SERS) spectra of dapsone by using colloidal silver nanoparticles have been recorded. Density functional theory was used for the optimization of ground state geometries and simulation of the vibrational spectrum of this molecule. The SERS spectrum with a large silver cluster as a model metallic surface was simulated for the first time. Taking into account the experimental and calculated Raman as well as the SERS normal modes and the corresponding assignments, along with the modeling of the free dapsone and the one in the presence of the colloidal silver nanoparticles, the importance of the sulfone group on the SERS effect in dapsone was inferred. Copyright © 2009 John Wiley & Sons, Ltd.