Title
FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
96(2012) , p. 617-625
ISSN
1386-1425
ISI
000311248500076
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
FT-IR, FT-Raman and surface-enhanced Raman scattering spectra of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution calculations. The presence of CH2, SO2 and CH3 modes in the SERS spectrum indicates the nearness of the methyl group to the metal surface which affects the orientation and metal molecule interaction. The synthesis, NMR spectra and antibacterial properties are reported. The title compound shows more inhibitory effect against Pseudomonas aeruginosa than ampicillin and found to be more potent against Klebsiella pneumoniae and drug-resistant Bacillus subtilis than the other microorganisms. A computation of the first hyperpolarizability indicates that the compound may be a good candidate as a NLO material. The RIMS errors of the observed Raman and IR bands are found to be 30.93, 29.77 for HF and 9.57, 6.75 for DFT methods, respectively. (c) 2012 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/2f55fe/8d23597.pdf
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