Spectroscopic structural studies of salicylic acid, salicylamide and aspirin

El‐Shahawy, Anwar S.

doi:10.1016/0584-8539(88)80007-2

Cited by 20 publications

(11 citation statements)

References 12 publications

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“…Salicylic acid and its derivatives show anti platelet activity and have strong antiseptic and germicidal properties [3]. They have recently become attractive to experimentalists as well as theoreticians since their structures are of some biological significance particularly in medicinal and enzyme chemistry [4][5][6][7][8]. The effects of the structural features on the physico-chemical properties and on the bioactivity of these compounds were investigated in numerous experimental and theoretical studies [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid

Karabacak

Kurt

2009

Journal of Molecular Structure

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Section: Introductionmentioning

confidence: 99%

The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid

Karabacak

Kurt

2009

Journal of Molecular Structure

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“…An experimental and theoretical study on aminosubstituted salicylic acid was reported. [4] The molecular structures and the intramolecular hydrogen bonding for salicylic acid, 2-hydroxythiobenzoic acid, 2-hydroxythionobenzoic acid and 2-hydroxydithiobenzoic acid have been precisely investigated using an ab initio and DFT methods. [24] Infrared and Raman spectra, ab initio calculations and vibrational assignment of 4-aminosalicylic acid were studied by Akkaya and Akyüz.…”

Section: Introductionmentioning

confidence: 99%

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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“…Calculations have made it plausible that the b-form is the preferred configuration. In this orientation, the carboxylic hydroxyl group is directed towards the enolic hydroxyl group (7). Further research (8) has deepened the mechanism of complexation of 99m Tc with "aspirin-like" molecules.…”

Section: Introductionmentioning

confidence: 98%

^99mTc-Diflunisal and the Human Iris: Topical Application Reveals Localization

Sorge

Etten

Rehmann

et al. 2002

Journal of Ocular Pharmacology and Therapeutics

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Following the instillation of a drug into the eye, drainage mechanisms will commence at once. In this report, an attempt was made to assess the dynamics of an instilled nonsteroidal anti-inflammatory drug (NSAID), diflunisal, labeled with 1 MBq 99mTc followed by twenty minutes of scintigraphy. The results obtained with this labeled drug were compared with instillation of the same volume and activity of 99mTcO4-. Although the pertechnetate anion is an excellent and innocuous indicator for detecting the external lacrimal drainage system of the eye, it cannot visualize the internal structures. A clear scintigraphic difference was noted between labeled diflunisal and the pertechnetate anion. Scintigraphic activity surrounding the pupil of the eye provides evidence of visualization of the iris/ciliary body. This seems reasonable as the cyclooxygenase enzyme is located in this structure, and NSAIDs exert their mechanism of action via this complex. With this technology, visualization of some internal structures of the eye may be facilitated.

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Spectroscopic structural studies of salicylic acid, salicylamide and aspirin

Cited by 20 publications

References 12 publications

The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid

The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid

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

^99mTc-Diflunisal and the Human Iris: Topical Application Reveals Localization

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