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2 Bulletin of the Polish Academy of Sciences. Chemistry

2 2002

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Theoretical simulation of the infrared spectrum of salicylaldehyde

Boczar M., Wójcik M. J., Szczeponek K., Jamróz D., Ikeda S.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 1

11-14

Theoretical simulation of the v(s) stretching band is presented for salicylalde-hyde taking into account an adiabatic coupling between the high-frequency O-H stretching and the low-frequency intramolecular O...O stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibration in the excited state of the O-H stretching vibration and resonance interaction between the O-H and the C-H stretching vibrations in the hydrogen-bonded ring.

Theoretical simulation of infrared spectra of acetylsalicylic acid

Boczar M., Wójcik M. J., Szczeponek K., Jamróz D., Zięba A.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 4

397-402

Theoretical simulation of the v(s) stretching band is presented for acetylsalicylic acid (aspirin) at two temperatures 77 and 300 K. The simulation takes into account adiabatic couplings between the high-frequency O-H stretching and the low-frequency intermolecular O...O stretching modes, linear and quadratic distortions of the potential energy of the low-frequency vibrations in the excited state of the O-H stretching vibration, resonance interaction between the two hydrogen bonds in a dimer, and Fermi resonance between the O-H stretching and the overtone of the O-H bending vibrations.