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IR, Raman and SERS spectra of ethyl salicylate
Author(s) -
Yohannan Panicker C.,
Varghese Hema Tresa,
Ushakumary L.
Publication year - 2009
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.2363
Subject(s) - hyperpolarizability , raman spectroscopy , chemistry , molecule , raman scattering , ring (chemistry) , molecular vibration , infrared , spectral line , molecular orbital , metal , computational chemistry , molecular physics , crystallography , analytical chemistry (journal) , optics , organic chemistry , physics , astronomy , polarizability
Abstract The IR and Raman spectra of ethyl salicylate were recorded and analyzed. The surface enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound have been computed using the Hartree‐Fock/6‐31G* basis. The direction of charge transfer contribution to SERS has been discussed from the frontier orbital theory. The presence of methyl modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface and the presence of ring vibrations and out‐of‐plane ring modes in the SERS spectrum suggests a flat orientation of the molecule on the silver surface. The first hyperpolarizability is calculated and the calculated molecular geometry has been compared with the reported similar structures. Copyright © 2009 John Wiley & Sons, Ltd.