The solvation of gallic acid (in water and acetonitrile) is studied by means of its spectroscopic properties. IR, UV, and NMR spectra are predicted by using various solvation models obtained in terms of both purely classical and density functional approaches. Comparison with experiments is used to validate solvation models. Hydrogen-bond and long-range (or bulk) effects are evaluated by comparing different solvation models. A continuum-only approach, a purely discrete, and a mixed continuum/discrete approach based on quantummechanical and classical molecular-dynamics solute-solvent clusters are tested.

Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study

CAPPELLI, CHIARA;MENNUCCI, BENEDETTA;
2005

Abstract

The solvation of gallic acid (in water and acetonitrile) is studied by means of its spectroscopic properties. IR, UV, and NMR spectra are predicted by using various solvation models obtained in terms of both purely classical and density functional approaches. Comparison with experiments is used to validate solvation models. Hydrogen-bond and long-range (or bulk) effects are evaluated by comparing different solvation models. A continuum-only approach, a purely discrete, and a mixed continuum/discrete approach based on quantummechanical and classical molecular-dynamics solute-solvent clusters are tested.
Cappelli, Chiara; Mennucci, Benedetta; S., Monti
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/203933
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