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• W2071776974 startingPage "2304" @default.
• W2071776974 abstract "Infrared spectra of tropolone(OH) and tropolone(OD) obtained from vapor phase, solvated, and rare gas matrix-isolated samples, and from fluorescence dip infrared spectroscopy experiments by Frost et al. on jet-cooled samples, are analyzed with the guidance of high level ab initio molecular orbital (MO) computations. It is found that the anharmonicity of the double minimum global potential energy surface of S0 tropolone is manifested by multistate local resonance networks coupling fundamental vibrations to nearby overtone and combination states. These resonance networks pervade the IR spectrum of tropolone above 500 cm−1, and the absorbances are much more strongly perturbed from harmonic level predictions than the frequencies. Some of the IR absorbances are also sensitive to intermolecular interactions. At maximum spectral resolutions reaching ∼0.2 cm−1 only the v1 and v22 (OH stretching and nascent skeletal tunneling) vibrations show resolved vibrational state-specific tunneling doublets. The tunneling behavior of tropolone is analyzed in the accompanying article." @default.
• W2071776974 created "2016-06-24" @default.
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• W2071776974 date "2000-08-08" @default.
• W2071776974 modified "2023-09-27" @default.
• W2071776974 title "IR spectra of tropolone(OH) and tropolone(OD)" @default.
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• W2071776974 doi "https://doi.org/10.1063/1.482045" @default.
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