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Manuscript title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products

Journal: Nature Catalysis

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dc.contributor.authorGonzález Fabra, Joan-
dc.date.accessioned2017-12-01T13:56:33Z-
dc.date.available2018-12-11T08:34:39Z-
dc.date.created2017-12-01T14:56:32.26+01:00-
dc.date.issued2017-12-01T14:56:32.26+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/8362-
dc.descriptionB97D3-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products Journal: Nature Catalysis*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-58-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectIR spectroscopy-
dc.subjectHomogeneous catalysis-
dc.subjectCyclic carbonates-
dc.subjectNMR spectroscopy-
dc.subjectEpoxy-alcohols-
dc.subjectAluminum-
dc.subjectCarbon dioxide fixation-
dc.subjectAlcohols-
dc.subjectReaction mechanisms-
dc.subjectGlycidol-
dc.title/Extra_Calculations/Protonated_Cat/B97D3 B97D3-
dc.typedataset-
dc.date.updated2017-12-01T13:56:33Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB97D3en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-1569.96779646en
cml.energy.unitsEhen
cml.formula.genericC27H31AlN1O3en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Deciphering key intermediates - DOI: 10.19061/iochem-bd-1-58



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