Molecular Interactions of a Cu-Based Metal–Organic Framework with a Confined Imidazolium-Based Ionic Liquid: A Combined Density Functional Theory and Experimental Vibrational Spectroscopy Study
| Autor: | Nilesh R. Dhumal, James A. Anderson, Johannes Kiefer, Manish Pratap Singh, Hyung J. Kim |
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| Rok vydání: | 2016 |
| Předmět: |
Hydrogen bond
Inorganic chemistry Infrared spectroscopy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Ion symbols.namesake chemistry.chemical_compound General Energy chemistry Ionic liquid symbols Physical chemistry Metal-organic framework Density functional theory Physical and Theoretical Chemistry Fourier transform infrared spectroscopy 0210 nano-technology Raman spectroscopy |
| Zdroj: | The Journal of Physical Chemistry C. 120:3295-3304 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | The interactions between a Cu-based metal–organic framework (MOF), Cu-BTC, and an ionic liquid (IL), 1-ethyl-3-methylimidazolium ethyl sulfate, were studied by employing density functional theory (DFT) calculations and vibrational spectroscopy. The Fourier transform infrared (FTIR) and Raman spectra show that the confinement of the IL in the MOF has significant impact on the structure of the MOF as well as on the IL. Raman spectra and DFT calculations reveal a perturbation of the symmetry of the MOF structure due to the interaction of the IL anion with the Cu ions. FTIR and Raman spectra show that the molecular interactions in turn influence the structure of the ion pair. Inside the MOF, two different types of structure of IL ion pairs are formed. One ion-pair structure exhibits enhanced interionic interactions by strengthening the hydrogen bonding between cation and anion, whereas the other structure corresponds to weaker interactions between the IL cation and anion. Moreover, it is shown that the IL imi... |
| Databáze: | OpenAIRE |
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