Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take int...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/2/442 |
| _version_ | 1797491544325881856 |
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| author | Sara Gómez Natalia Rojas-Valencia Tommaso Giovannini Albeiro Restrepo Chiara Cappelli |
| author_facet | Sara Gómez Natalia Rojas-Valencia Tommaso Giovannini Albeiro Restrepo Chiara Cappelli |
| author_sort | Sara Gómez |
| collection | DOAJ |
| description | We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take into account the dynamical aspects of the solvation phenomenon. Our findings, which are discussed in light of a natural bond orbital (NBO) analysis, reveal that a selective enhancement of the Raman signal due to the normal mode associated with the C–C stretching in the ring, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>ν</mi><mrow><mi mathvariant="normal">C</mi><mo>=</mo><mi mathvariant="normal">C</mi></mrow></msub></semantics></math></inline-formula>, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples. |
| first_indexed | 2024-03-10T00:50:50Z |
| format | Article |
| id | doaj.art-4918d1fabff34d669de6e46bf69d0878 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T00:50:50Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-4918d1fabff34d669de6e46bf69d08782023-11-23T14:51:59ZengMDPI AGMolecules1420-30492022-01-0127244210.3390/molecules27020442Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance RamanSara Gómez0Natalia Rojas-Valencia1Tommaso Giovannini2Albeiro Restrepo3Chiara Cappelli4Classe di Scienze, Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyInstituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellin 050010, ColombiaClasse di Scienze, Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyInstituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellin 050010, ColombiaClasse di Scienze, Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyWe unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupled to molecular dynamics (MD) in order to take into account the dynamical aspects of the solvation phenomenon. Our findings, which are discussed in light of a natural bond orbital (NBO) analysis, reveal that a selective enhancement of the Raman signal due to the normal mode associated with the C–C stretching in the ring, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>ν</mi><mrow><mi mathvariant="normal">C</mi><mo>=</mo><mi mathvariant="normal">C</mi></mrow></msub></semantics></math></inline-formula>, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples.https://www.mdpi.com/1420-3049/27/2/442resonance RamanUV-visspectroscopyNBOibuprofen |
| spellingShingle | Sara Gómez Natalia Rojas-Valencia Tommaso Giovannini Albeiro Restrepo Chiara Cappelli Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman Molecules resonance Raman UV-vis spectroscopy NBO ibuprofen |
| title | Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman |
| title_full | Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman |
| title_fullStr | Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman |
| title_full_unstemmed | Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman |
| title_short | Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman |
| title_sort | ring vibrations to sense anionic ibuprofen in aqueous solution as revealed by resonance raman |
| topic | resonance Raman UV-vis spectroscopy NBO ibuprofen |
| url | https://www.mdpi.com/1420-3049/27/2/442 |
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