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Updated: May 31, 2026

Microwave-assisted Intramolecular Dehydrogenative Diels-Alder Reactions for the Synthesis of Functionalized Naphthalenes/Solvatochromic Dyes
Published on: April 1, 2013
Gas phase solvatochromic effects of phenol and naphthol photoacids
Anna Melnichuk1, Rodney J Bartlett
1Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. melnichu@qtp.ufl.edu
Abstract:
A quantum chemical study of spectral shifts by single molecule solvation of phenol, α-naphthol, and β-naphthol is presented. The methods employed include the equation-of-motion coupled cluster, the similarity transformed equation-of-motion coupled cluster, single excitation configuration-interaction, and time-dependent density functional theory. Based on the calculations, there is no evidence that there is significant charge-transfer between the solute and the solvent. Instead, it appears that the observed solvation redshift is due to the nature of the excited state on the solute molecule.
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