Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:617-25. doi: 10.1016/j.saa.2012.07.006. Epub 2012 Jul 16.
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.
记录并分析了 5-乙基磺酰基-2-(邻氯苄基)苯并恶唑的傅里叶变换红外（FT-IR）、傅里叶变换拉曼（FT-Raman）和表面增强拉曼散射（SERS）光谱。使用 Gaussian09 量子化学代码集理论上检查了振动波数，并通过势能分布计算分配了正则模式。SERS 光谱中存在 CH(2)、SO(2) 和 CH(3)模式表明甲基基团靠近金属表面，这影响了取向和金属分子相互作用。报道了该化合物的合成、NMR 谱和抗菌性能。与氨苄西林相比，标题化合物对铜绿假单胞菌具有更强的抑制作用，并且对肺炎克雷伯菌和耐药枯草芽孢杆菌的抑制作用强于其他微生物。第一超极化率的计算表明，该化合物可能是一种良好的 NLO 材料候选物。观察到的拉曼和 IR 带的 RMS 误差分别为 HF 方法的 30.93 和 29.77，DFT 方法的 9.57 和 6.75。
