London Dispersion Governs the Interaction Mechanism of Small Polar and Nonpolar Molecules in Metal-Organic Frameworks
Melix P, Heine T (2020)
Publication Type: Journal article
Publication year: 2020
Journal
Book Volume: 124
Pages Range: 11985-11989
Journal Issue: 22
Abstract
In this work, we investigate the adsorption of chlorinated methanes (CHxCl4-x, x = 0-4) in a representative layer-pillar metal-organic framework, the flexible MOF Ni2(ndc)2(dabco) (ndc = 2,6-naphthalene-dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane), also known as DUT-8(Ni). The guest molecules show a systematic increase of polarizability with increasing number of chlorine atoms, whereas the dipole moment exceeds 2 debye for x = 2 and 3. Our ligand field molecular mechanics simulations show that, at first, counter-intuitively, the host-guest interactions are mainly characterized by London dispersion despite the molecular dipole moments reaching magnitudes as large as water. This highlights the importance of London dispersion interactions in the description of host-guest interactions.
Involved external institutions
Germany (DE)How to cite
APA:
Melix, P., & Heine, T. (2020). London Dispersion Governs the Interaction Mechanism of Small Polar and Nonpolar Molecules in Metal-Organic Frameworks. Journal of Physical Chemistry C, 124(22), 11985-11989. https://doi.org/10.1021/acs.jpcc.0c02966
MLA:
Melix, Patrick, and Thomas Heine. "London Dispersion Governs the Interaction Mechanism of Small Polar and Nonpolar Molecules in Metal-Organic Frameworks." Journal of Physical Chemistry C 124.22 (2020): 11985-11989.
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