Study of Host–Guest Interactions in Intercalate Zr(HPO4)2·2CH3CH2OH using a Combination of Vibration Spectroscopy and Molecular Simulations

Vibration spectroscopy combined with molecular mechanics simulations has been used for the investigation of structural characteristics and host–guest interactions in -zirconium phosphate intercalated with ethanol. The strategy of investigation is based on the comparison of infrared and Raman spectra for the host structure Zr(HPO4)·H2O, intercalated structure Zr (HPO4)·2CH3CH2OH, and intercalant. The analysis of infrared and Raman spectra showed that both spectra preserve the same character for the host structure Zr(HPO4)2·H2O and the intercalate Zr(HPO4)2·2CH3CH2OH. This fact led to the basic assumption of rigid layers during intercalation. The results of modeling enabled a more detailed interpretation of the vibration band profiles, revealed the character of host–guest interactions, and provided us with the structure parameters.