Molecular and crystal structure, IR and Raman spectra, and quantum chemical calculations for 2-hydroxy-3-cyano-4-methylpyridine

The paper presents the molecular and XRD structures as well as room temperature IR and Raman studies of 2-hydroxy-3-cyano-4-methylpyridine. The nature and assignment of the vibrational modes have been discussed on the basis of the quantum chemical calculations performed with the use of B3LYP/6-311G(d,p) basis set. The role of the hydrogen bonds in the stabilization of the structure has been analyzed. The quantum chemical calculations have been performed for the monomer as well as for the dimer coupled via the hydrogen bonds. A possible application of this compound in the hybrid formation technology is discussed.