The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe

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Publication Date


MeSH Terms

Spectrum Analysis, Naphthols

Subject: LCSH

Naphthol, Spectrum analysis


Chemical Engineering | Chemistry


We investigate the OH stretch vibrational frequency shifts of a prototype photoacid, 2-naphthol (2N), when dissolved in solvents of low polarity. We combine femtosecond mid-infrared spectroscopy and a theoretical model based on the Pullin–van der Zwan–Hynes perturbative approach to explore vibrational solvatochromic effects in the ground S0 and the first electronically excited 1Lb states. The model is parametrized using density functional theory (DFT), at the B3LYP/TZVP and TD-B3LYP/TZVP levels for the 2N chromophore in the S0 and 1Lb states, respectively. From the agreement between experiment and theory we conclude that vibrational solvatochromic effects are dominated by the instantaneous dielectric response of the solvent, while time-dependent nuclear rearrangements are of secondary importance.


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Publisher Citation

Prémont-Schwarz, M., Xiao, D., Batista, V. S., & Nibbering, E. T. J. (2011). The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. The Journal of Physical Chemistry A, 115(38), 10511–10516. http://doi.org/10.1021/jp207642k

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