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Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts

Permanent lenke
https://hdl.handle.net/10037/13208
DOI
https://doi.org/10.1021/acs.jpca.7b10595
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article.pdf (1.039Mb)
Accepted manuscript version (PDF)
Dato
2017-11-27
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Demissie, Taye Beyene; Ruud, Kenneth; Hansen, Jørn H.
Sammendrag
The host-guest chemistry of cryptophanes is an active research area because of its applications in sensor design, targeting small molecules and atoms in environmental and medical sciences. As such, the computational prediction of binding energies and nuclear magnetic resonance (NMR) properties of different cryptophane complexes are of interest to both theoreticians and experimentalists working in host-guest based sensor development. Herein we present a study of 10 known and some newly proposed cryptophanes using density functional theory (DFT) calculations. We benchmark the description of non-bonding interactions by different DFT functionals against spin-component-scaled, second-order Møller–Plesset theory (SCS-MP2) and predict novel host molecules with enhanced affinity towards methane and Xenon - two representative systems of high interest. We demonstrate the power and limitations of the different computational methods in describing the binding and NMR-properties of these established and novel host systems. The results show the importance of including dispersion corrections in the DFT functionals. The overall analysis of the dispersion corrections indicated that results obtained from pure DFT functionalsshould be used cautiously when drawing conclusions for molecular systems with considerable weak interactions. Proposed analogues of cryptophane-A, where the alkoxy bridges are replaced by alkyl chains, are predicted to display enhanced affinity towards both methane and Xenon.
Beskrivelse
This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry A, copyright © American Chemical Society after peer review. To access the final edited and published work see http://doi.org/10.1021/acs.jpca.7b10595
Forlag
American Chemical Society
Sitering
Demissie, T. B., Ruud, K. & Hansen, J. H. (2017). Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts. Journal of Physical Chemistry A, 121(50), 9669-9677. http://doi.org/10.1021/acs.jpca.7b10595
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