Theoretical model for a tetrad of hydrogen bonds and its application to interpretation of infrared spectra of salicylic acid

The Journal of Chemical Physics
Marek BoczarMarek Janusz Wojcik

Abstract

Theoretical model of vibrational interactions in hydrogen-bonded salicylic acid dimer is presented which takes into account the adiabatic couplings between high- and low-frequency O-H and O...O stretching vibrations, resonance interactions between both intermolecular hydrogen bonds and between inter- and intramolecular hydrogen bonds, and Fermi resonance between the O-H stretching fundamental and the first overtone of the O-H in-plane bending vibrations. The model is used for theoretical simulation of the nu(s) stretching bands of salicylic acid and its OD derivative at 300 K. The effect of deuteration is successfully reproduced by our model. Infrared, far infrared, Raman, and low-frequency Raman spectra of the polycrystalline salicylic acid and its deuterated derivative have been measured. The geometry and experimental frequencies are compared with the results of density-functional theory calculations performed at the B3LYP6-31 ++ G**, B3LYP/cc-pVTZ, B3PW916-31 ++ G**, and B3PW91/cc-pVTZ levels. O-H, O-D, and O...O stretching frequencies are used in theoretical simulation of the nu(s) stretching bands.

References

Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jun 10, 1965·Acta Crystallographica·M SUNDARALINGAM, L H JENSEN
Jul 22, 1950·Nature·H C LONGUET-HIGGINS
Mar 3, 2005·The Journal of Chemical Physics·Paul BlaiseOlivier Henri-Rousseau
Jan 3, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Marek BoczarMarek J Wójcik

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Citations

Jul 13, 2007·Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry·Yuko Ueno, Katsuhiro Ajito
Feb 23, 2011·The Journal of Physical Chemistry. a·Venelin EnchevKalina Kostova
Sep 29, 2011·The Journal of Physical Chemistry. a·Henryk T Flakus, Barbara Hachuła

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