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

✍ Scribed by Miroslava Trchová; Pavla Čapková; Pavel Matějka; Klára Melánová; Ludvı́k Beneš

• Book ID: 102975506
• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 679 KB
• Volume: 145
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.1998.8117

✦ Synopsis

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(HPO 4 ) ' H 2 O, intercalated structure Zr(HPO 4 ) ' 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(HPO 4 ) 2 ' H 2 O and the intercalate Zr(HPO 4 ) 2 ' 2CH 3 CH 2 OH. 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 pro5les, revealed the character of host+guest interactions, and provided us with the structure parameters.