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

@inproceedings{Hoffman2018ElucidatingTV,
  title={Elucidating the Vibrational Fingerprint of the Flexible
Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational
Approach},
  author={Alexander E. J. Hoffman and Louis Vanduyfhuys and Irena Nevjesti{\'c} and Jelle Wieme and Sven M J Rogge and Hannes Depauw and Pascal Van Der Voort and Henk Vrielinck and Veronique Van Speybroeck},
  booktitle={The journal of physical chemistry. C, Nanomaterials and interfaces},
  year={2018}
}
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 unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting from aluminum-oxide backbone stretching modes, which can be used to clearly distinguish the IR spectra… CONTINUE READING