Organic solvent–luteolin interactions studied by FT-Raman, Vis-Raman, UV-Raman spectroscopy and DFT calculations

Marrassini, Carla; Idrissi, A.; Waele, Isabelle De; Smail, Khadidja; Tchouar, Noureddine; Moreau, Myriam; Mezzetti, Alberto

doi:10.1016/j.molliq.2014.08.014

Cited by 15 publications

(8 citation statements)

References 43 publications

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“…Again the highest frequency decreases, indicating a contribution on the OCO. On the other hand the peak with the highest intensity is the third highest in the 16 OCO-3HF, whereas in fourth highest in 18 OCO-3HF. Thus also this peak has a large weight on the OCO.…”

Section: [Figures 4 and 5 Come Here]mentioning

confidence: 88%

“…Thus the highest frequency has a component on the HOH. The replacement of the 16 OCO by 18 OCO leads to larger changes in the IR intensity and the frequencies. Again the highest frequency decreases, indicating a contribution on the OCO.…”

Section: [Figures 4 and 5 Come Here]mentioning

confidence: 99%

“…Experimental data on organic solvents can be fully exploited when calculations are used to assign vibrational modes or to rationalise solute-solvent interactions. Different approaches are used, such as density functional theory (DFT)-based calculations with an implicit solvent (see for instance [17]), DFT-based calculations with explicit solvent molecules (see for instance [18]) or QM/MM calculations (see for instance [19]).…”

Section: Introductionmentioning

confidence: 99%

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Solvent effects on the vibrational spectrum of 3-hydroxyflavone

Seitsonen

Idrissi

Protti

et al. 2019

Journal of Molecular Liquids

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3-hydroxyflavone (3HF) is a widely studied molecule that acts as a simplified prototype of biological, more complex flavonoids. Its solvation mechanism is still under investigation. Here we report a joint experimental and simulation study of the vibrational properties of 3HF in gas phase and in simple liquids tetrachloromethane, chloroform and acetonitrile using infra-red (IR) and Raman spectroscopies. We find reasonably good agreement between the static and molecular dynamics simulations employing density functional theory at the level of generalised gradient approximation (GGA) and hybrid functionals, but the agreement with the experimental spectra is only reasonable in the case of the IR spectroscopy and relatively poor in the case of Raman spectroscopy. The results can, however, be used as a starting point for discussing the solvation behaviour of the flavonoids.

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Section: [Figures 4 and 5 Come Here]mentioning

confidence: 88%

Section: [Figures 4 and 5 Come Here]mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Solvent effects on the vibrational spectrum of 3-hydroxyflavone

Seitsonen

Idrissi

Protti

et al. 2019

Journal of Molecular Liquids

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“…It is well known the vibrational spectroscopy is a powerful approach to investigate at an atomic level the interaction between organic molecules and their surrounding microenvironment, especially biomacromolecules. The particularity of these techniques is that the spectral contributions arising from the organic molecule can be identified shedding direct light on its interaction 16 .…”

Section: Introductionmentioning

confidence: 99%

“…Molecular vibrations are extremely sensitive to structure and intermolecular interactions (local dielectric constant, presence of H-bond, and presence of nearby charged residues), so that marker band can provide precise information. In particular, when the organic molecule contains carbonyl moieties the effect of intermolecular interactions on the positions of their C=O stretching band is generally very strong 15,16 .…”

Section: Introductionmentioning

confidence: 99%

Effect of Solvent Behavior of Nalidixic Acid by Ultraviolet Spectroscopy

Muñoz¹,

Palacio²,

Rivas³

2020

J. Chil. Chem. Soc.

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One of the most widely used pharmaceuticals of the antibiotic type is quinolones. Nalidixic acid belongs to this family of antibiotics and it is widely used in both human and veterinary medicine. The main objective of this work is to show the behavior of nalidixic acid in co-solvent mixtures, in order to study soon the removal of this antibiotic in aqueous solutions or mixtures of water with solvents. The study was carried out by preparing a standard solution containing 25 mg of nalidixic acid in 50 mL in different solvent mixtures. Subsequently, 20 mg L-1 solutions were prepared using the same mixture of solvents (acetone: water, methanol: water and ethanol: water) to be scanned for wavelengths by UV-Vis spectroscopy. The spectra showed signal displacement in all the mixtures when there was an increase concerning to the water contents due to the interaction of the water with the acid group of the antibiotic. While in mixtures of methanol: water and ethanol: water solutions, there is a variation of the absorption band intensities. As a conclusion, it can be said that it is important to consider the solubility capacity of this antibiotic in different solvents for the purposes of removal studies of this type of emerging contaminants of the antibiotic type.

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