Absorption spectra of xanthines in aqueous solution: a computational study
Sara Gómez, Tommaso Giovannini, Chiara Cappelli
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.
Topics & Concepts
Aqueous solutionPolarizable continuum modelSolvationChemistryPolarizabilityComputational chemistryQuantum chemistryTheophyllineTheoretical chemistryPolarization (electrochemistry)Solvent effectsMoleculeChemical physicsPhysical chemistrySpectral lineAbsorption spectroscopySolventQuantum mechanicsGreen chemistryOrganic chemistryPhysicsSupramolecular chemistryEndocrinologyMedicinePhotochemistry and Electron Transfer StudiesFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies