title: Gas phase solvatochromic effects of phenol and naphthol photoacids.
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.
authors: Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA. melnichu@qtp.ufl.edu
authors: Anna
authors: A
authors: Melnichuk
authors: Rodney J
authors: RJ
authors: Bartlett