ArticleMolecules (Basel, Switzerland)2024
The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Investigating the H‑Bond Network of Pyridine-Water Aqueous Solutions by Raman Spectroscopy and DFT.ACS omega · 2026Article
- Exploring Caffeine Extraction Using Hydrophobic Deep Eutectic Solvents: Experimental and Theoretical Approaches.ACS omega · 2025Article
- Editorial to the Special Issue "Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II)".Molecules (Basel, Switzerland) · 2025Article
- Modeling Raman Spectra in Complex Environments: From Solutions to Surface-Enhanced Raman Scattering.The journal of physical chemistry letters · 2025Review
- Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the interpretation of the spectra requires reliable and accurate computational protocols, especially as regards the Resonance Raman (RR) variant. Herein, caffeine solutions are sampled using Molecular Dynamics simulations. Upon quantification of the strength of the non-covalent intermolecular interactions such as hydrogen bonding between caffeine and water, UV-Vis, Raman, and RR spectra are computed. The results provide general insights into the hydrogen bonding role in mediating the Raman spectral signals of caffeine in aqueous solution. Also, by analyzing the dependence of RR enhancement on the absorption spectrum of caffeine, it is proposed that the sensitivity of the RR technique could be exploited at excitation wavelengths moderately far from 266 nm, yet achieving very low detection limits in the quantification caffeine content.
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Registered trials
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