The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.

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

SUBMITTER: Gomez S 

PROVIDER: S-EPMC11243038 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature