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dc.contributor.authorLane, Joseph R.
dc.contributor.authorde Lange, Katrina M.
dc.coverage.spatialConference held at University of Wollongong, NSW, Australiaen_NZ
dc.date.accessioned2011-10-10T20:59:05Z
dc.date.available2011-10-10T20:59:05Z
dc.date.issued2011
dc.identifier.citationLane, J.R. & de Lange, K.M. (2011). Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials. The Journal of Chemical Physics, 135(6), 064304.en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/5819
dc.description.abstractWe have optimized the geometry and calculated interaction energies for over 100 different complexes of CO₂ with various combinations of electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have used the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12] methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. We observe only modest changes in the geometric parameters of CO₂ upon complexation, which suggests that the geometry of CO₂ adsorbed in a nanoporous material should be similar to that of CO₂ in gas phase. When CO₂ forms a complex with two Lewis acids via the two electron rich terminal oxygen atoms, the interaction energy is less than twice what would be expected for the same complex involving a single Lewis acid. We consider a series of complexes that exhibit simultaneous CO₂-Lewis acid and CO₂-Lewis base intermolecular interactions, with total interaction energies spanning 14.1–105.9 kJ mol⁻¹. For these cooperative complexes, we find that the total interaction energy is greater than the sum of the interaction energies of the constituent complexes. Furthermore, the intermolecular distances of the cooperative complexes are contracted as compared to the constituent complexes. We suggest that metal-organic-framework or similar nanoporous materials could be designed with adsorption sites specifically tailored for CO₂ to allow cooperative intermolecular interactions, facilitating enhanced CO₂ adsorption.en_NZ
dc.format.mimetypeapplication/pdf
dc.language.isoen
dc.publisherAmerican Institute of Physicsen_NZ
dc.relation.urihttp://jcp.aip.org/resource/1/jcpsa6/v135/i6/p064304_s1en_NZ
dc.rightsCopyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. It appeared in The Journal of Chemical Physics, 135, 135, 064304 (2011) and may be found at http://jcp.aip.org/resource/1/jcpsa6/v135/i6/p064304_s1.en_NZ
dc.sourceBioPhysChemen_NZ
dc.subjectadsorptionen_NZ
dc.subjectcarbon compoundsen_NZ
dc.subjectcoupled cluster calculationsen_NZ
dc.subjectmolecule-molecule reactionsen_NZ
dc.titleQuantifying cooperative intermolecular interactions for improved carbon dioxide capture materialsen_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1063/1.3624363en_NZ
dc.relation.isPartOfJournal of Chemical Physicsen_NZ
pubs.begin-page064304en_NZ
pubs.elements-id21765
pubs.end-page064304en_NZ
pubs.finish-date2011-12-06en_NZ
pubs.issue6en_NZ
pubs.start-date2011-12-03en_NZ
pubs.volume135en_NZ


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