Structural confirmation of the 3,5-dinitrosalicylato anion coordination ability to metal ion: crystal structure, spectral and magnetic properties of the [Cu3{3,5-(NO2)2sal2−}2{3,5-(NO2)2sal1−}2(H2O)4] · 4H2O

Granadeiro

et al. 2009

J. Braz. Chem. Soc.

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.

Section: Introductionmentioning

confidence: 74%

Section: Bond Length/(å)mentioning

confidence: 99%

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

Raj

Granadeiro

et al. 2009

J. Braz. Chem. Soc.

“…[16 -20] Nitro derivatives of salicylic acids as a donor in solid-state coordination compounds have been studied by Lajumen et al, [21] and the study of metal complexes with 3,5-dinitrosalicylic acid has also been reported. [22] Structural confirmation of the ability of the 3,5-dinitrosalicylate anion to coordinate to metal ions has been reported by Valigura et al, [23,24] who studied the characterization of complex by elemental microanalysis as well as electronic, IR, and electron paramagnetic resonance spectra. 3,5-Dinitrosalicylic acid is an example of a proton donor having both carboxyl and hydroxyl groups, and provides one of the best chemical synthons for the construction of hydrogen-bonded structural motifs.…”

Section: Introductionmentioning

confidence: 88%

Vibrational spectroscopic studies and computational study of methyl(2‐methyl‐4,6–dinitrophenylsulfanyl)ethanoate

Panicker¹,

Raj²,

et al. 2010

J Raman Spectroscopy

FT-IR and FT-Raman spectra of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate (MDIE) were recorded and analyzed. Surface-enhanced Raman scattering (SERS) spectra were recorded in silver colloid and silver electrode. The vibrational wavenumbers were computed using HF/6-31G * and B3LYP/6-31G * basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectroscopies as well as in SERS of the studied molecule. The first hyperpolarizability and infrared intensities are reported. The geometrical parameters of the title compound are in agreement with the reported similar derivatives. The presence of new bands at 1045 and 948 cm −1 in the SERS spectrum in silver electrode is related to the change in orientation of the molecule with respect to the metal surface. In silver colloid SERS spectrum, the methyl group attached to the methoxy carbonyl group is close to the metal surface, whereas on silver electrode the methyl group attached to the phenyl ring is close to the metal surface.

“…Optimized geometrical parameters of 3,5-dinitrosalicylic acid: the atom labelling is according to Fig. 5 Bond lengths (Å) C 1 -C 2 1.3811 C 1 -C 6 1.3853 C 1 -H 7 1.072 C 2 -C 3 1.4056 C 2 -C 8 1.5178 C 3 -C 4 1.4062 C 3 -O 9 1.3245 C 4 -C 5 1.3843 C 4 -N 10 1.4556 C 5 -C 6 1.3719 C 5 -H 11 1.0707 C 6 -N 12 1.4596 C 8 -O 18 1 180.0 D (2,8,18,19) 0.0 D (20,8,18,19) 180.0 --- …”

Section: Ir and Raman Spectramentioning

confidence: 99%

“…Structural confirmation of the 3,5-dinitrosalicylate anion coordination ability to metal ions have been reported Ł Correspondence to: C. Yohannan Panicker, Department of Physics, TKM College of Arts and Science, Kollam, Kerala, 691 005, India. E-mail: cyphyp@rediffmail.com by Valigura et al, 10,11 and they have reported the characterization of the complex by elemental micro-analysis, electronic, IR and EPR spectra. DNSA molecules were found in these structures.…”

Section: Introductionmentioning

confidence: 99%

IR, Raman and SERS spectra of 3,5‐dinitrosalicylic acid

Panicker²,

Philip³

et al. 2006

J Raman Spectroscopy

IR, Raman and surface enhanced Raman scattering (SERS) spectra of 3,5-dinitrosalicylic acid (DNSA) were recorded and analysed. The vibrational wavenumbers were computed by the ab initio method using RHF/6-21G * basis and they were found to be in good agreement with the experimental values. The effect of the concentration dependence on the SERS intensity of the molecule was studied. The molecular plane assumes a tilted orientation with respect to the silver surface.