Study of host-guest interactions in intercalate Zr(HPO4)(2) center dot 2CH(3)CH(2)OH using a combination of vibration spectroscopy and molecular simulations

Vibration spectroscopy combined with molecular mechanics simulations has be en used for the investigation of structural characteristics and host-guest interactions in a-zirconium phosphate intercalated with ethanol, The strate gy of investigation is based on the comparison of infrared and Raman spectr a for the host structure Zr(HPO4) . H2O, intercalated structure Zr(HPO4) . 2CH(3)CH(2)OH, and intercalant, The analysis of infrared and Raman spectra showed that both spectra preserve the same character for the host structure Zr(HPO4) . H2O and the intercalate Zr(HPO4), 2CH(3)CH(2)OH. This fact led to the basic assumption of rigid layers during intercalation, The results o f modeling enabled a more detailed interpretation of the vibration band pro files, revealed the character of host-guest interactions, and provided us w ith the structure parameters. (C) 1999 Academic Press.