Thermal Behavior of Tetrahydropyran‐Intercalated VOPO4: Structural and Dynamics Study
作者： Klára Melánová , Ludvík Beneš , Vítězslav Zima , Eva Černošková , Jiří Brus
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摘要: The thermal behavior of tetrahydropyran-(THP-)intercalated VOPO4 was probed by an extensive combination experimental methods (XRD, DSC, FTIR, solid-state NMR) and quantum chemical calculations. Two temperature-induced transitions were detected all polymorphs exhibit a high degree molecular order tight packing THP in VOPO4. first reversible transition at around 100 °C attributed to boat/chair conformation changes the molecules. Most probably, low-temperature boat guest molecules present interlayer space high-temperature chair conformation. This rearrangement confirmed variable-temperature 13C CP/MAS NMR spectroscopy. Quantum calculations using B3LYP functional 6-31G(d) basis set also support this idea. second change 140 is probably caused weakening donor–acceptor bond between oxygen molecule vanadium atom host formation disorder (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
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