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.
keywords
SURFACE-ENHANCED RAMAN; AB-INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; HARTREE-FOCK; N-(2-CYANOPHENYL)CHLOROMETHANIMIDOYL CHLORIDE; ANTIINFLAMMATORY ACTIVITY; MOLECULAR-STRUCTURE; BIOLOGICAL-ACTIVITY; SULFURIC-ACID
subject category
Spectroscopy
authors
Mary, YS; Raju, K; Yildiz, I; Temiz-Arpaci, O; Nogueira, HIS; Granadeiro, CM; Van Alsenoy, C
our authors
Carlos Miguel Cardeal Enes Granadeiro
Post-Doc Fellowship
Helena Isabel Seguro Nogueira
Assistant Professor with Aggregationacknowledgements
The authors are thankful to University of Antwerp for access to the university's CalcUA Supercomputer Cluster and Dr. Hema Tresa Varghese, Associate Professor, Department of Physics, Fatima Mata National College, Kollam, Kerala, India and Y. Sheena Mary would like to thank the University Grants Commission for a junior research fellowship.