Show simple item record

dc.contributor.authorDemissie, Taye Beyene
dc.contributor.authorRuud, Kenneth
dc.contributor.authorHansen, Jørn H.
dc.date.accessioned2018-07-10T11:11:36Z
dc.date.available2018-07-10T11:11:36Z
dc.date.issued2017-11-27
dc.description.abstractThe 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.en_US
dc.description.sponsorshipNortur/NorStore: NN4654Ken_US
dc.descriptionThis 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 <a href=https://doi.org/10.1021/acs.jpca.7b10595>http://doi.org/10.1021/acs.jpca.7b10595</a>en_US
dc.identifier.citationDemissie, 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.7b10595en_US
dc.identifier.cristinIDFRIDAID 1526006
dc.identifier.doi10.1021/acs.jpca.7b10595
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://hdl.handle.net/10037/13208
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalJournal of Physical Chemistry A
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleCryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shiftsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


File(s) in this item

Thumbnail

This item appears in the following collection(s)

Show simple item record