Structure Analysis of Vanadyl Phosphate Intercalated with Acetone

✍ Scribed by Pavla Čapková; Miroslava Trchová; Vı́tězslav Zima; Henk Schenk

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 646 KB
• Volume: 150
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.1999.8604

✦ Synopsis

Structure analysis of vanadyl phosphate intercalated with acetone has been carried out using a combination of X-ray powder di4raction, infrared spectroscopy, and molecular mechanics simulations in Cerius 2 modeling environment. IR spectroscopy revealed the tautomerism in the interlayer space of VOPO 4 , i.e., a partial conversion of acetone to the enrol form. Molecular simulations showed that this tautomerism leads to an increase of the orientation disorder of guest species and consequently to the increase of the disorder in layer stacking. This disorder was con5rmed by X-ray powder di4raction. The basal spacing d 001 obtained from X-ray powder di4raction is 9.04(15) A s . The average value calculated by molecular mechanics simulations d 001 ‫؍‬ 9.14(25) A s is slightly higher due to the approximations used for the description of host+guest interaction. The positions and orientations of guest species and the mutual positions of two successive layers have been determined, including the characterization of disorder.