Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)­stable phases of the flexible metal–organic framework MIL-53­(Al). Static density functional theory (DFT) simulations are performed, allowing for the identification of all IR-active modes, which is u...

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Veröffentlicht in:	Journal of physical chemistry. C 2018-02, Vol.122 (5), p.2734-2746
Hauptverfasser:	Hoffman, Alexander E. J., Vanduyfhuys, Louis, Nevjestić, Irena, Wieme, Jelle, Rogge, Sven M. J., Depauw, Hannes, Van Der Voort, Pascal, Vrielinck, Henk, Van Speybroeck, Veronique
Format:	Artikel
Sprache:	eng
Schlagworte:	aluminum oxide breathing coordination polymers density functional theory energy molecular dynamics phase transition Raman spectroscopy simulation models
Online-Zugang:	Volltext
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