Infrared and Raman spectra, ab initio calculations vibrational assignment of 4-aminosalicylic acid

Akkaya, Y.; Akyüz, Sevim

doi:10.1016/j.vibspec.2006.05.011

Cited by 38 publications

(38 citation statements)

References 11 publications

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“…For 3-amino-salicylic acid, this band is observed at 1340 cm −1 and 1171 cm −1 which is a motion of hydroxyl group. [26] In our previous paper on 5-BrSA, [16] The O-H out-of-plane bending mode is observed at 625 cm −1 by Akkaya and Akyüz [25] for 4-amino-salicylic acid. The O-H in-plane bending and out-of-plane bending vibrations values in dimer conformations are increasing, because of the hydrogen-bonding effect through the carboxyl groups (Tables 3 and 4).…”

Section: Geometrical Structuresmentioning

confidence: 87%

“…The C-H in-plane and C-H out-of-plane of 4-aminosalicylic acid were assigned to 1369, 1228, 1108 cm −1 and from 819 to 970 cm −1 , respectively, by Akkaya and Akyüz. [25] These bands are observed at 1229, 1150, 1068 cm −1 and 962, 781 cm −1 in-plane and out-of-plane, respectively, for 3-amino-salicylic acid. [26] Derivatives of carboxylic acids are characterized by several intense absorptions in the infrared spectrum.…”

Section: Geometrical Structuresmentioning

confidence: 94%

“…[40] The similar correlation was found for similar molecules in the literature. [16,24,25] The asymmetry of the benzene ring is also evident from the negative and positive deviation from the normal value of 120 • . C2-C1-C10 angle is smaller than C8-C1-C10 because of interaction between the carboxyl acid (COOH) and hydroxyl (OH) group for title molecules.…”

Section: Geometrical Structuresmentioning

confidence: 99%

“…This vibration is observed at 1461, 1450 and 1454 cm −1 for 3-, 4-, 5-amino-salicylic acid. [3] Akkaya and Akyüz [25] assigned this vibration at 1294 and 1160 cm −1 in the IR for 4-amino-salicylic acid. For 3-amino-salicylic acid, this band is observed at 1340 cm −1 and 1171 cm −1 which is a motion of hydroxyl group.…”

Section: Geometrical Structuresmentioning

confidence: 99%

“…[24] Infrared and Raman spectra, ab initio calculations and vibrational assignment of 4-aminosalicylic acid were studied by Akkaya and Akyüz. [25] They obtained seven stable conformers for 4-amino-salicylic acid. Nogueria [26] investigated the wavenumbers of 3-amino-salicylic acid and 2-mercaptonicotinic acid by using infrared and Raman spectra.…”

Section: Introductionmentioning

confidence: 99%

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FT‐Raman, FT‐IR spectra and DFT calculations on monomeric and dimeric structures of 5‐fluoro‐ and 5‐chloro‐salicylic acid

Karabacak¹,

Kose²,

Kurt³

2010

J Raman Spectroscopy

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The experimental and theoretical study on the structures and vibrations of 5-fluoro-salicylic acid and 5-chloro-salicylic acid (5-FSA and 5-ClSA, C 7 H 5 FO 3 and C 7 H 5 ClO 3 ) is presented. The Fourier transform infrared spectra (4000-400 cm −1 ) and the Fourier transform Raman spectra (4000-50 cm −1 ) of the title molecules in the solid phase were recorded. The molecular structures, vibrational wavenumbers, infrared intensities, Raman intensities and Raman scattering activities were calculated for a pair of molecules linked by the intermolecular O-H· · ·O hydrogen bond. The geometrical parameters and energies of 5-FSA and 5ClSA were obtained for all eight conformers/isomers from density functional theory (DFT) (B3LYP) with 6-311++G(d,p) basis set calculations. The computational results identified the most stable conformer of 5-FSA and 5-ClSA as the C1 form. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The spectroscopic and theoretical results were compared with the corresponding properties for 5-FSA and 5-ClSA monomers and dimer of C1 conformer. The optimized bond lengths, bond angles and calculated wavenumbers showed the best agreement with the experimental results.

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Section: Geometrical Structuresmentioning

confidence: 87%

Section: Geometrical Structuresmentioning

confidence: 94%

Section: Geometrical Structuresmentioning

confidence: 99%

Section: Geometrical Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

FT‐Raman, FT‐IR spectra and DFT calculations on monomeric and dimeric structures of 5‐fluoro‐ and 5‐chloro‐salicylic acid

Karabacak¹,

Kose²,

Kurt³

2010

J Raman Spectroscopy

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Electrosynthesis of poly(3‐amino‐4‐hydroxybenzoic acid) nanoparticles with electroactivity even in highly alkaline solutions

Chen

Hong

Gao

2015

J of Applied Polymer Sci

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Electroactive poly(3-amino-4-hydroxybenzoic acid) nanoparticles were synthesized using cyclic voltammetry and exhibited high electroactivity in 0.30 M Na 2 SO 4 solutions with pH values ranging from 1.0 to 12.0. This indicates that polymer has excellent electrochemical properties even in near-neutral and alkaline solutions compared to polyaniline. The anodic and cathodic peak currents of the polymer increase linearly with the square root of scan rate from 5 to 150 mV s 21 , indicating that the electrode reaction is controlled by a diffusion process. The structure of the polymer was investigated using UV-visible spectroscopy, Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, and X-ray photoelectron spectroscopy. Based on the spectroscopic measurements, a possible polymerization mechanism of 3-amino-4-hydroxybenzoic acid was proposed. The polymer surface morphology was characterized by scanning electron microscopy. The enhanced electrochemical properties are ascribed to the synergistic effect of ACOOH and AOH groups in the polymer chains.

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Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acid

Karabacak

Çınar

Ermec

et al. 2009

J Raman Spectroscopy

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In this work, the Fourier transform infrared and Raman spectra of 2-bromonicotinic acid and 6-bromonicotinic acid (abbreviated as 2-BrNA and 6-BrNA, C 6 H 4 BrNO 2 ) have been recorded in the region 4000-400 and 3500-50 cm −1 . The optimum molecular geometry, normal mode wavenumbers, infrared intensities and Raman scattering activities, corresponding vibrational assignments and intermolecular hydrogen bonds were investigated with the help of B3LYP density functional theory (DFT) method using 6-311++G(d,p) basis set. Reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. From the calculations, the molecules are predicted to exist predominantly as the C1 conformer.

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Infrared and Raman spectra, ab initio calculations vibrational assignment of 4-aminosalicylic acid

Cited by 38 publications

References 11 publications

FT‐Raman, FT‐IR spectra and DFT calculations on monomeric and dimeric structures of 5‐fluoro‐ and 5‐chloro‐salicylic acid

FT‐Raman, FT‐IR spectra and DFT calculations on monomeric and dimeric structures of 5‐fluoro‐ and 5‐chloro‐salicylic acid

Electrosynthesis of poly(3‐amino‐4‐hydroxybenzoic acid) nanoparticles with electroactivity even in highly alkaline solutions

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acid

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