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Updated: May 19, 2026

Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole
Y Sheena Mary1, K Raju, Ilkay Yildiz
1Department of Physics, Fatima Mata National College, Kollam, Kerala, India. ysheena@rediffmail.com
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 CH(2), SO(2) and CH(3) 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 RMS 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.
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