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  3. Deciphering key intermediates

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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRwB97XDen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2026.90171701en
cml.energy.unitsEhen
cml.formula.genericC31H36AlN1O7en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC1CC(C)C2O[AlH]34(OC5C(C)CC(C)CC5C[N-4]3(CC2C1)CC1CC(C)CC(C)C1O4)[O-3]1CC1COC(O)Oen
cml.formula.smilesCC1CC(C)C2O[AlH]34(OC5C(C)CC(C)CC5C[N-4]3(CC2C1)CC1CC(C)CC(C)C1O4)[O-3]1CC1COC(O)Oen
dc.contributor.authorGonzález Fabra, Joan-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-12-01T13:59:38Z-
dc.date.accessioned2019-05-04T09:08:22Z-
dc.date.available2018-12-11T08:33:27Z-
dc.date.available2019-05-04T09:08:22Z-
dc.date.created2017-12-01T14:59:36.934+01:00-
dc.date.issued2017-12-01T14:59:36.934+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/1100-
dc.descriptionFrozen-
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/NMR_IR/IR/wB97xD/HCarb2/H_Bond/Frozen Frozen-
dc.typedataset-
dc.date.updated2017-12-01T13:59:38Z-
Appears in Collections:Deciphering key intermediates

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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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Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/1100

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