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• W2326692185 abstract "Near-infrared (NIR) and IR spectra were measured for pyrrole in CCl4, CHCl3, and CH2Cl2 to study solvent dependence of absorption intensities and wavenumbers of the fundamental and first overtone of NH stretching vibration. It was found that the wavenumbers of the NH fundamental and its first overtone decrease in the order of CCl4, CHCl3, and CH2Cl2, which is the increasing order for of the dielectric constant of the solvents. Their absorption intensities increase in the same order, and the intensity increase is more significant for the fundamental than the overtone. These results for the solvent dependence of the wavenumbers and absorption intensities of NH stretching bands of pyrrole are quite different from those due to the formation of hydrogen bonds. Quantum chemical calculations of the wavenumbers and absorption intensities of NH stretching bands by using the 1D Schrödinger equation based on the self-consistent reaction field (SCRF)/isodensity surface polarized continuum model (IPCM) suggest that the decreases in the wavenumbers of both the fundamental and the overtone of the NH stretching mode with the increase in the dielectric constant of the solvents arise from the anharmonicity of vibrational potential and their intensity increases come from the gradual increase in the slope of the dipole moment function." @default.
• W2326692185 created "2016-06-24" @default.
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• W2326692185 date "2011-02-03" @default.
• W2326692185 modified "2023-09-26" @default.
• W2326692185 title "Solvent Dependence of Absorption Intensities and Wavenumbers of the Fundamental and First Overtone of NH Stretching Vibration of Pyrrole Studied by Near-Infrared/Infrared Spectroscopy and DFT Calculations" @default.
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• W2326692185 doi "https://doi.org/10.1021/jp108548r" @default.
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