title: FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole.
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.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India. ysheena@rediffmail.com
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.forename: K
authors.initials: K
authors.lastname: Raju
authors.forename: Ilkay
authors.initials: I
authors.lastname: Yildiz
authors.forename: Ozlem
authors.initials: O
authors.lastname: Temiz-Arpaci
authors.forename: Helena I S
authors.initials: HI
authors.lastname: Nogueira
authors.forename: Carlos M
authors.initials: CM
authors.lastname: Granadeiro
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
mesh_terms: D000890:Anti-Infective Agents / Q000494:pharmacology; D001419:Bacteria / Q000187:drug effects; D001583:Benzoxazoles / Q000737:chemistry* / Q000494:pharmacology; D005658:Fungi / Q000187:drug effects; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013450:Sulfones / Q000737:chemistry* / Q000494:pharmacology
chemical_list: C579710:5-ethylsulfonyl-2-(o-chlorobenzyl)benzoxazole; D000890:Anti-Infective Agents; D001583:Benzoxazoles; D013450:Sulfones