IR, Raman and SERS spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzene carboxylic acid

Journal of the Brazilian Chemical Society

Asha Raj²  K. Raju¹  Hema Tresa Varghese¹  Carlos M. Granadeiro¹  Helena I. S. Nogueira¹  C. Yohannan Panicker¹ 

[1] ,Government Polytechnic College Department of Physics Attingal Kerala ,India

关键词: nitro;    FT-IR;    FT-Raman;    SERS;    DFT;    methoxy carbonyl;   

DOI  :  10.1590/S0103-50532009000300021

来源: SciELO

【 摘 要 】

2-(Methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzenecarboxylic acid was prepared by nucleophilic substitution. FT-IR and FT-Raman spectra of 2-(methoxycarbonylmethylsulfanyl)-3,5-dinitrobenzenecarboxylic acid were recorded and analyzed. Surface enhanced Raman scattering (SERS) spectrum was recorded on a silver colloid. The vibrational 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. Significant metal-molecule interaction has been substantiated by the appearance of intense Ag-O mode in the SERS spectrum and this is indicative of the nearness of nitro and carbonyl group to the silver surface. SERS studies suggest a tilted orientation of the molecule at the metal surface.

【 授权许可】

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