Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 116, Issue 11, Pages 2775-2790Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp208426v
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Funding
- National Science Foundation [CHE 0911520]
- Fonds Quebecois de la Recherche sur la Nature et les Technologies
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0911520, 1213742] Funding Source: National Science Foundation
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We study the solvent-induced frequency shifts of the OH-stretching mode of 1-naphthol and 2-naphthol in nonpolar/weakly polar solvents, subject to electronic excitation, with ultrafast UV/mid-infrared pump-probe spectroscopy and theoretical modeling based on Pullin's perturbative treatment of vibrational solvatochromic effects. The model is parametrized at the density functional theory (DFT) level, including the B3LYP/TZVP and TD-B3LYP/TZVP descriptions, for the naphthol chromophores in the S-0- and L-1(b)-states and accounts for both the static and the optical dielectric response of the solvent on time scales comparable to that of the OH-stretching vibrational motions. The favorable comparison between experimental and theoretical values of the solvent-induced vibrational frequency shifts suggests that the ultrafast dielectric response of the solvent contributes predominantly to the solvatochromic shifts in solvents of moderate polarity where specific solute-solvent interactions are absent.
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