Department of Physics, Government Polytechnic College, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:28-36. doi: 10.1016/j.saa.2013.04.096. Epub 2013 May 3.
FT-IR and FT-Raman spectra of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid were recorded and analyzed. SERS spectra were recorded in silver colloid, silver electrode and silver substrate. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculation methods. The data obtained from wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectra as well as in SERS of the studied molecule. Potential energy distribution was done using GAR2PED program. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The presence of phenyl ring modes in the SERS spectra suggests a tilted orientation with respect to the metal surface in all cases. In all the three SERS spectra the NO2 moiety shows an enhancement, which indicates the interaction with the metal surface. The first hyperpolarizability is high and the title compound is an attractive object for future studies of nonlinear optics.
采用傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman）对 2-（苄硫基）-3,5-二硝基苯甲酸进行了光谱记录和分析。在银胶体、银电极和银基底上记录了表面增强拉曼散射（SERS）光谱。采用 HF 和 DFT 量子化学计算方法计算了振动波数。从波数计算中获得的数据用于对红外和拉曼光谱以及所研究分子的 SERS 中获得的振动带进行分配。使用 GAR2PED 程序进行了势能分布。标题化合物的几何参数与报道的类似衍生物一致。在 SERS 光谱中，苯环模式的存在表明在所有情况下相对于金属表面具有倾斜取向。在所有三种 SERS 光谱中，NO2 部分均表现出增强，表明与金属表面相互作用。该化合物的一阶超极化率很高，是未来非线性光学研究的理想对象。
