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  3. CO₂ Chemisorption in Choline–Imidazolate DES

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dc.contributor.authorGetman, Rachel
dc.contributor.authorVicchio, Stephen
dc.contributor.authorRabbani, S M Gulam
dc.contributor.authorIkponmwosa, Osasumwen
dc.date.accessioned2026-07-21T05:09:30Z-
dc.date.available2026-07-21T05:09:16.314293Z
dc.date.available2026-07-21T05:09:30Z-
dc.date.created2026-07-21T05:09:16.314293Z
dc.date.issued2026-07-21T05:09:16.314293Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/501193-
dc.description.abstractOptimized zwitterionic intermediate formed through interaction of CO₂ with the amine nitrogen of monoethanolamine.
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipThe Ohio State University
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-686-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMolecular dynamics
dc.subjectDensity functional Theory
dc.subjectCO2 capture
dc.subjectIonic liquids
dc.subjectAlkanolamines
dc.subjectDeep Eutectic Solvents
dc.subjectChemisorption
dc.title/MEA DES System R4 MEA–CO₂ Zwitterion
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.02
cml.methodm06l
cml.basissetDEF2TZVP
cml.multiplicity1
cml.shelltypeClosed
cml.charge0
cml.energy.value-953.764574172
cml.energy.unitsEh
cml.formula.genericC11H24N4O4
cml.calculationtypeGeometry optimization Minimum
cml.hassolventtrue
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686

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