Theoretical Simulation of the Infrared Absorption Spectrum of the Strong Hydrogen and Deuterium Bond in 2-Pyridone Dimer

Noureddine Issaoui, Houcine Ghalla, Brahim Oujia

Quantum Physics Laboratory, Sciences Faculty of Monastir, Monastir, Tunisia.

DOI: 10.4236/ojpc.2012.24031                

Abstract

This work presents a theoretical simulation of the infrared spectra of strong hydrogen bond in alpha-phase 2-pyridone dimers, as well as in their deuterium derivatives at room temperature. The theory takes into account an adiabatic anharmonic coupling between the high-frequency N-H(D) stretching and the low-frequency intermolecular N...O stretching modes by considering that the effective angular frequency of the fast mode N-H(D) is assumed to be strongly dependent on the slow mode stretching coordinate N...O, the intrinsic anharmonicity of the low-frequency N...O mode through a Morse potential, Davydov coupling triggered by resonance exchange between the excited states of the fast modes of the two hydrogen bonds involved in the cyclic dimer, multiple Fermi resonances between the N-H(D) stretching and the overtone of the N-H(D) bending vibrations and the direct and indirect damping of the fast stretching modes of the hydrogen bonds and of the bending modes. The IR spectral density is computed within the linear response theory by Fourier transform of the autocorrelation function of the transition dipole moment operator of the N-H(D) bond. The theoretical line shapes of the υ_N-H(D) band of alpha-phase 2-pyridone dimers are compared to the experimental ones. The effect of deuteration is successfully reproduced.

Keywords

Strong Hydrogen Bound; Alpha-Phase 2-Pyridone Dimer; Infrared Spectral Density; Davydov Coupling; Morse Potential; Fermi Resonances

Conflicts of Interest

The authors declare no conflicts of interest.

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