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• W2052253954 abstract "FTIR spectra of pyridine N-oxide and trichloroacetic acid H-bonded complex in acetonitrile were studied at 20 and 50 °C. The calculations of equilibrium configurations of the complex and their IR spectra in harmonic- and anharmonic approximations were carried out at the level of B3LYP/cc-pVTZ/PCM. However both approximations turned out to be incompetent determining the frequency of the O–Н stretching vibration. In order to reveal the causes of essential discrepancies between calculated and experimental data one-, two- and three-dimensional potential energy surfaces (PES) of the O–H…O bridge proton motion in the frame of fixed other atoms in the complex were calculated. The frequencies of O–H…O stretching and bending vibrations were calculated by numerical solution of the Schrödinger equation. It is shown that only the approach of proton motion on the 3D PES allows obtaining a good agreement between the calculated and the experimental values of the frequencies of the О–Н stretching vibrations." @default.
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• W2052253954 date "2014-02-01" @default.
• W2052253954 modified "2023-09-26" @default.
• W2052253954 title "Pyridine N-oxide/trichloroacetic acid complex in acetonitrile: FTIR spectra, anharmonic calculations and computations of 1–3D potential surfaces of O–H vibrations" @default.
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• W2052253954 doi "https://doi.org/10.1016/j.saa.2013.12.008" @default.
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• W2052253954 hasPublicationYear "2014" @default.
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