ArticleMolecules (Basel, Switzerland)2022
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 21 citations in OpenAlex.
- Development of Silicone Elastomer-Based Composite Films Containing Ibuprofen and Functional Additives.International journal of molecular sciences · 2026Article
- Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering.The journal of physical chemistry letters · 2025Review
- Decellularized Macroalgae as Complex Hydrophilic Structures for Skin Tissue Engineering and Drug Delivery.Gels (Basel, Switzerland) · 2024Article
- The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.Molecules (Basel, Switzerland) · 2024Article
- The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute-Solvent Interactions and Non-Adiabatic Couplings.Molecules (Basel, Switzerland) · 2023Article
- UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA.Journal of chemical information and modeling · 2023Article
- Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution.ACS physical chemistry Au · 2023Review
- Nonadiabatic Vibrational Resonance Raman Spectra from Quantum Dynamics Propagations with LVC Models. Application to Thymine.The journal of physical chemistry. A · 2022Article
- Amide Spectral Fingerprints are Hydrogen Bonding-Mediated.The journal of physical chemistry letters · 2022Article
- Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
Abstract
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, νC=C, can be achieved by properly tuning the incident wavelength, thus facilitating the recognition of ibuprofen in water samples.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.