Vibrational analysis and conformational study of 3-dimethylamino-2-acetyl propenenitrile and 3-dimethylamino-2-methylsulfonyl propenenitrile

Polovková, Júlia; Gatial, A.; Milata, Viktor; Černuchová, Petra; Prónayová, Nadežda; Liptaj, Tibor; Matějka, Pavel

doi:10.1016/j.molstruc.2005.09.028

Cited by 11 publications

(3 citation statements)

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Section: Discussionsupporting

confidence: 90%

“…Our calculations also have shown that the wavenumbers and absorption intensities change largely in the range of 1 < ε < 25 but change with little above ε = ∼25. This tendency is very similar to that of the energy calculation by Polovkova et al 14 The present results for the solvent dependences of the wavenumbers and absorption intensities of NH stretching bands are quite different from the results for NH hydrogen bondings.…”

Section: Discussionsupporting

confidence: 85%

“…According to their calculation results together with IR measurement of coumarin, the frequency of CO stretching mode decreases while its intensity increases with the increase in the dielectric constant up to ε = ∼25, and they stay almost constant above ε = ∼25. Polovkova et al reached similar conclusion that the frequency and the intensity of a NH stretching band change with little above ε = ∼25. for 3-dimethylamino-2-acetyl propenenitrile and 3-dimethy amino-2-methylsulfonyl propenenitrile by use of PCM and a static isodensity surface polarized continuum model (IPCM).…”

Section: Introductionmentioning

confidence: 68%

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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

et al. 2011

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Near-infrared (NIR) and IR spectra were measured for pyrrole in CCl(4), CHCl(3), and CH(2)Cl(2) 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 CCl(4), CHCl(3), and CH(2)Cl(2), 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.

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Section: Discussionsupporting

confidence: 90%

Section: Discussionsupporting

confidence: 85%

Section: Introductionmentioning

confidence: 68%

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