An IR study of 4(3H)-Pyrimidinone in solution adsorbed on NaX, NaY and ZSM-5 zeolites

In this study, the FT-IR spectra of 4(3H)-Pyrimidinone in acetic acid solution adsorbed on NaX (type 13X), NaY, and ZSM-5 zeolites are reported. At the same time, the IR wavenumbers of pure 4(3H)-Pyrimidinone molecule (Abbreviated as 4(3H)-Pyr), C4H4N2O, were calculated using the DFT/B3LYP level of theory with 6-311++G(d,p) basis set. The obtained IR spectral data indicate that nitrogen ion of the mentioned molecule was adsorbed on zeolites via the hidrogen bondings with the surface hydroxyl groups while some of infrared peaks of 4(3H)-Pyr in solution adsorbed on the title zeolites seem to interfere with the vibrational bands of free zeolites.