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

Abstract

O ácido carboxílico 2-(metoxicarbonilmetilsulfanil)-3,5-dinitrobenzeno foi preparado por substituição nucleofílica. Seus espectros de infravermelho e Raman com transformada de Fourier foram obtidos e analisados. O espalhamento Raman intensificado pela superfície (SERS) foi obtido sobre prata coloidal. Os números de onda vibracionais foram computados pela teoria do funcional de densidade (DFT) com a base híbrida B3LYP/6-31G* e foram comparados com valores experimentais com boa concordância. Interações metal-molécula significativas foram substanciadas por um sinal Ag-O intenso nos espectros SERS, indicando a proximidade dos grupos nitro e carbonila à superfície de prata. Estudos SERS sugerem uma orientação inclinada da molécula sobre a superfície metálica.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.

Synthesis and characterization of cellulose-goethite composites and their adsorption properties with roxarsone

“…and 1600 cm -1 that correspond to the symmetric and asymmetric modes (Raj, Raju, Varghese, Granadeiro, Nogueira & Yohannan Panicker, 2009). The Raman spectra of the 5 mM ROX solution has similar spectral features as ROX in the solid state, where a notable band at 556 cm -1 is assigned to the As-OH out-of-plane bending (Haresh, Philip & Aruldhas, 1995).…”

Structural Study of Cellulose-Iron Oxide Composite Materials

“…Vibrational modes corresponding to the NO 2 group occur at 1344 and 1600 cm −1 that correspond to the symmetric and asymmetric modes [15]…”

Scaled Quantum FT-IR and FT-Raman Spectral Analysis of 1-Methoxynaphthalene

“…The characteristic infrared absorption frequencies of carbonyl group in cyclic ketones are normally strong in intensity and found in the region 1685-1660 cm −1 . Carboxylic acids, the C=O stretching observation 26…”