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London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

preprint
revised on 03.04.2020 and posted on 06.04.2020 by Patrick Melix, Thomas Heine
In this work we investigate the adsorption of chlorinated methanes (CHxCl4-x, x=0-4) in a representative layer-pillar Metal-Organic Framework (MOF), 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, while the dipole moment exceeds 2 Debye for x = 2 and 3. Our ligand field molecular mechanics (LFMM) simulations show that, 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.

Funding

DFG-FOR2433

History

Email Address of Submitting Author

thomas.heine@tu-dresden.de

Institution

TU Dresden

Country

Germany

ORCID For Submitting Author

0000-0003-2379-6251

Declaration of Conflict of Interest

No conflict of interest

Licence

Exports