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Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach

Alexander Hoffman (UGent) , Louis Vanduyfhuys (UGent) , Irena Nevjestic (UGent) , Jelle Wieme (UGent) , Sven Rogge (UGent) , Hannes Depauw (UGent) , Pascal Van Der Voort (UGent) , Henk Vrielinck (UGent) and Veronique Van Speybroeck (UGent)
(2018) JOURNAL OF PHYSICAL CHEMISTRY C. 122(5). p.2734-2746
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Abstract
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 of the closed- and large-pore phases. Furthermore, molecular dynamics simulations based on a DFT description of the potential energy surface enable determination of the theoretical Raman spectrum of the closed-and large-pore phases for the first time. An excellent correspondence between theory and experiment is observed. Both the low-frequency IR and Raman spectra show major differences in vibrational modes between the closed-and large-pore phases, indicating changes in lattice dynamics between the two structures. In addition, several collective modes related to the breathing mechanism in MIL-53(Al) are identified. In particular, we rationalize the importance of the trampoline-like motion of the linker for the phase transition.
Keywords
FUNCTIONAL PERTURBATION-THEORY, DIELECTRIC-PROPERTIES, CANONICAL ENSEMBLE, FTIR SPECTROSCOPY, CO2 ADSORPTION, SCALE FACTORS, DYNAMICS, PHASE, SOLIDS, SPACE

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Chicago
Hoffman, Alexander, Louis Vanduyfhuys, Irena Nevjestic, Jelle Wieme, Sven Rogge, Hannes Depauw, Pascal Van Der Voort, Henk Vrielinck, and Veronique Van Speybroeck. 2018. “Elucidating the Vibrational Fingerprint of the Flexible Metal-organic Framework MIL-53(Al) Using a Combined Experimental/computational Approach.” Journal of Physical Chemistry C 122 (5): 2734–2746.
APA
Hoffman, A., Vanduyfhuys, L., Nevjestic, I., Wieme, J., Rogge, S., Depauw, H., Van Der Voort, P., et al. (2018). Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach. JOURNAL OF PHYSICAL CHEMISTRY C, 122(5), 2734–2746.
Vancouver
1.
Hoffman A, Vanduyfhuys L, Nevjestic I, Wieme J, Rogge S, Depauw H, et al. Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach. JOURNAL OF PHYSICAL CHEMISTRY C. 2018;122(5):2734–46.
MLA
Hoffman, Alexander, Louis Vanduyfhuys, Irena Nevjestic, et al. “Elucidating the Vibrational Fingerprint of the Flexible Metal-organic Framework MIL-53(Al) Using a Combined Experimental/computational Approach.” JOURNAL OF PHYSICAL CHEMISTRY C 122.5 (2018): 2734–2746. Print.
@article{8548363,
  abstract     = {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 of the closed- and large-pore phases. Furthermore, molecular dynamics simulations based on a DFT description of the potential energy surface enable determination of the theoretical Raman spectrum of the closed-and large-pore phases for the first time. An excellent correspondence between theory and experiment is observed. Both the low-frequency IR and Raman spectra show major differences in vibrational modes between the closed-and large-pore phases, indicating changes in lattice dynamics between the two structures. In addition, several collective modes related to the breathing mechanism in MIL-53(Al) are identified. In particular, we rationalize the importance of the trampoline-like motion of the linker for the phase transition.},
  author       = {Hoffman, Alexander and Vanduyfhuys, Louis and Nevjestic, Irena and Wieme, Jelle and Rogge, Sven and Depauw, Hannes and Van Der Voort, Pascal and Vrielinck, Henk and Van Speybroeck, Veronique},
  issn         = {1932-7447},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY C},
  keyword      = {FUNCTIONAL PERTURBATION-THEORY,DIELECTRIC-PROPERTIES,CANONICAL ENSEMBLE,FTIR SPECTROSCOPY,CO2 ADSORPTION,SCALE FACTORS,DYNAMICS,PHASE,SOLIDS,SPACE},
  language     = {eng},
  number       = {5},
  pages        = {2734--2746},
  title        = {Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach},
  url          = {http://dx.doi.org/10.1021/acs.jpcc.7b11031},
  volume       = {122},
  year         = {2018},
}
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