Ontology highlight
ABSTRACT:
SUBMITTER: Hoffman AEJ
PROVIDER: S-EPMC5808359 | biostudies-literature | 2018 Feb
REPOSITORIES: biostudies-literature
Hoffman Alexander E J AEJ Vanduyfhuys Louis L Nevjestić Irena I Wieme Jelle J Rogge Sven M J SMJ Depauw Hannes H Van Der Voort Pascal P Vrielinck Henk H Van Speybroeck Veronique V
The journal of physical chemistry. C, Nanomaterials and interfaces 20180108 5
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 o ...[more]