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Updated: Aug 7, 2026

Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical
Chiara Cappelli1, Benedetta Mennucci, Susanna Monti
1PolyLab-INFM, Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, I-56126 Pisa, Italy. chiara@dcci.unipi.it
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 quantum-mechanical and classical molecular-dynamics solute-solvent clusters are tested.
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