Jump to main content
Jump to site search


Absorption Spectra of Xanthines in Aqueous Solution: a Computational Study

Abstract

We present a detailed computational analysis of UV/Vis spectra of caffeine, paraxanthine and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the aqueous environment is tested, ranging from continuum Model to non-polarizable and polarizable Quantum Mechanical(QM)/Molecular Mechanics (MM) models, with and without the explicit inclusion of water molecules in the QM portion. Computed results are directly compared with experimental data, so to highlight the role of electrostatic, polarization and hydrogen boding solute-solvent interactions.

Back to tab navigation

Supplementary files

Article information


Submitted
03 Oct 2019
Accepted
11 Feb 2020
First published
12 Feb 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Absorption Spectra of Xanthines in Aqueous Solution: a Computational Study

S. Gómez, T. Giovannini and C. Cappelli, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP05420K

Social activity

Search articles by author

Spotlight

Advertisements