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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.