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Raman, infrared, SERS and theoretical study of 3‐(1‐phenylpropan‐2‐ylamino) propanenitrile, fenproporex
Author(s) -
Fleming Guillermo Diaz,
Célis Freddy,
CamposVallette Marcelo,
Aliaga Alvaro E.,
Escobar Marcela,
Koch Rainer
Publication year - 2011
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.2882
Subject(s) - raman spectroscopy , chemistry , density functional theory , infrared , raman scattering , molecule , spectral line , infrared spectroscopy , analytical chemistry (journal) , computational chemistry , optics , organic chemistry , physics , astronomy
Infrared, Raman and surface‐enhanced Raman scattering (SERS) spectra of 3‐(1‐phenylpropan‐2‐ylamino)propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for optimizations of ground state geometries and simulation of Raman and SERS vibrational spectra of this molecule. Bands of the vibrational spectra were assigned in detail. The comparison of SERS spectra obtained by using colloidal silver and gold nanoparticles with the corresponding Raman spectrum reveals enhancement and shifts in bands, suggesting a possible partial charge‐transfer mechanism in the SERS effect. Information about the orientation of fenproporex on the nanometer‐sized metal structures is also obtained. Copyright © 2011 John Wiley & Sons, Ltd.