Gas phase solvatochromic effects of phenol and naphthol photoacids

作者：Melnichuk Anna^*; Bartlett Rodney J

来源：Journal of Chemical Physics, 2011, 134(24): 244303.

DOI：10.1063/1.3603456

• charge exchange
• configuration interactions
• coupled cluster calculations
• density functional theory
• excited states
• organic compounds
• potential energy surfaces
• quantum chemistry
• red shift
• solvation

A quantum chemical study of spectral shifts by single molecule solvation of phenol, alpha-naphthol, and beta-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.

• 出版日期2011-6-28