甲基（2-甲基-4,6-二硝基苯硫基）乙酸酯的拉曼光谱、红外光谱和表面增强拉曼光谱
Raman, IR and SERS spectra of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate.
作者信息
Panicker C Yohannan, Varghese Hema Tresa, Philip Daizy, Nogueira Helena I S, Castkova Katerina
机构信息
Department of Physics, TKM College of Arts and Science, Kollam, Kerala 691005, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Aug;67(5):1313-20. doi: 10.1016/j.saa.2006.09.042. Epub 2006 Oct 14.
Methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate was prepared by nucleophilic substitution. FT-IR and FT-Raman spectra of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate were recorded and analyzed. Surface-enhanced Raman scattering (SERS) spectrum was recorded on a silver colloid. The vibrationl wavenumbers were computed by density functional theoretical (DFT) computations at the B3LYP/6-31G* level and they were found to be in good agreement with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a 'tilted orientation'.
通过亲核取代反应制备了甲基(2-甲基-4,6-二硝基苯硫基)乙酸酯。记录并分析了甲基(2-甲基-4,6-二硝基苯硫基)乙酸酯的傅里叶变换红外光谱(FT-IR)和傅里叶变换拉曼光谱(FT-Raman)。在银胶体上记录了表面增强拉曼散射(SERS)光谱。振动波数通过密度泛函理论(DFT)在B3LYP/6-31G*水平上进行计算，发现与实验值吻合良好。该分子以“倾斜取向”的苯环吸附在银表面。
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