The azido functional group is a useful probe for multidimensional spectroscopic methods, however accurate interpretation of the multiple peaks produced in the infrared spectra of a given compound require knowledge of the factors that influence coupling between the relevant modes. Fermi resonance can result in the mixing of the frequency and intensity of peaks, but little is known about the occurrence of Fermi resonance in azides. A Fermi resonance has been observed between the azido group of p-Azido-Benzonitrile and ring modes due to Coriolis, or rotovibronic, coupling. Although there are prior reports of the observation of Fermi resonances coupled with azido-modes in the literature, we present here a full study on the mechanism of this coupling via a comparison of experiment via multidimensional spectroscopic methods and computational simulation.

Fermi resonance of p-azido-benzonitrile

2019 Spring National Meeting

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