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Issue 10, 2020
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Absorption spectra of xanthines in aqueous solution: a computational study

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Abstract

We present a detailed computational analysis of the UV/Vis spectra of caffeine, paraxanthine and theophylline in aqueous solution. A hierarchy of solvation approaches for modeling the aqueous environment have been tested, ranging from the continuum model to the non-polarizable and polarizable quantum mechanical (QM)/molecular mechanics (MM) models, with and without the explicit inclusion of water molecules in the QM portion. The computed results are directly compared with the experimental data, thus highlighting the role of electrostatic, polarization and hydrogen boding solute–solvent interactions.

Graphical abstract: Absorption spectra of xanthines in aqueous solution: a computational study

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Article information


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

Phys. Chem. Chem. Phys., 2020,22, 5929-5941
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, 22, 5929
DOI: 10.1039/C9CP05420K

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