Enlightening binding behaviour of sulfonatocalix[4]arene receptor with 2-acetoxybenzoic acid through the lens of experiments and theory
| Autor: | Rupali G. Thorave, Uttam V. Shinde, Shridhar P. Gejji, Dipali N. Lande, Dipalee D. Malkhede |
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| Rok vydání: | 2020 |
| Předmět: |
Chemistry
Electrospray ionization Infrared spectroscopy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Crystallography chemistry.chemical_compound Materials Chemistry Proton NMR 2-Acetoxybenzoic acid Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Receptor Spectroscopy Stoichiometry Benzoic acid |
| Zdroj: | Journal of Molecular Liquids. 320:114417 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2020.114417 |
| Popis: | The inclusion behaviour of 2-acetoxy benzoic acid (ASA, aspirin) within the para-sulfonatocalix[4]arene (SCX4) host has been characterized employing UV–visible, 1H NMR, vibrational spectroscopy, electrospray ionization mass spectrometry (ESI–MS) and chromatography experiments in conjunction with the density functional theory. It has been shown that the ASA ⊂ SCX4 complex possesses 1:1 stoichiometry and is more stable toward oxidative conditions than in acidic and basic media compared to the free ASA guest. The complexation of SCX4 with the ASA emerges with signature in the ‘frequency up-shift’ of its Ar-OH (~14 cm−1) and SO3− (~36 cm−1) stretching vibrations whereas the carbonyl stretching vibration from the ester group engenders shift in the opposite direction (red shift) in the measured infrared spectra. These inferences are corroborated through the density functional theory. |
| Databáze: | OpenAIRE |
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