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• W2031902786 abstract "The near-infrared spectra (3000–10 000 cm−1) of 4-chlorophenol-OH and 4-chlorophenol-OD are studied at room temperature in carbon tetrachloride. Some data are also reported for 4-bromophenol-OH and 4-bromophenol-OD. The observed absorptions are assigned to overtones or combinations involving the fundamental transitions which have been recently calculated at the B3LYP/6-311++G(df,pd) level (J. Phys. Chem. A104, 11 685 (2000)). The anharmonicities and the harmonic frequencies of the local ν(OH) and ν(CH) modes and the coupling constants for the binary or ternary combinations are obtained. The extinction coefficients of these transitions are discussed. The half-band width of the ν(OH) and ν(CH) vibrations increases with the absorption frequencies. The experimental harmonic frequencies are obtained from the anharmonicity constants. Comparison with the theoretical frequencies indicates that the low scaling factors ranging from 0.950 to 0.960 characterizing the ν(OH) and ν(CH) vibrations can be accounted for by the large anharmonicity of these vibrations. For these vibrations, the ratio of the experimental harmonic frequencies to the computed frequencies is 0.993. This value does not significantly differ from the average scaling factors of 0.987–0.989 obtained for all the other vibrational modes." @default.
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• W2031902786 date "2002-03-01" @default.
• W2031902786 modified "2023-09-25" @default.
• W2031902786 title "Near-Infrared Spectrum (3000–10 000 cm−1) of 4-Chlorophenol in Solution" @default.
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• W2031902786 doi "https://doi.org/10.1006/jmsp.2002.8513" @default.
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