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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodRwB97XDen
cml.basisset6-311G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1776.01597695en
cml.energy.unitsEhen
cml.formula.genericC29H35N5O5en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOCC1CC(OC(O)O1)(C1CCCCC1)C1CCCCC1.C1CNC2NCCCN2C1.CC(O)N1CCNC1en
cml.formula.smilesOCC1CC(OC(O)O1)(C1CCCCC1)C1CCCCC1.C1CNC2NCCCN2C1.CC(O)N1CCNC1en
cml.formula.smilesOCC1CC(OC(O)O1)(C1CCCCC1)C1CCCCC1.C1CNC2NCCCN2C1.CC(O)N1CCNC1en
dc.contributor.authorVillar-Yanez, Alba-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2020-05-19T09:59:35Z-
dc.date.accessioned2020-07-16T09:00:47Z-
dc.date.available2020-07-16T08:57:25Z-
dc.date.available2020-07-16T09:00:47Z-
dc.date.created2020-05-19T11:59:33.744+02:00-
dc.date.issued2020-05-19T11:59:33.744+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/220483-
dc.descriptionTransition State 5: 6MCC-O(-) with TBD-H(+). Alcoxide group attacks C carbonyl (AcIm).-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process DOI: 10.1002/anie.202007350 Journal: Angew. Chem. Int. Ed.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-171-
dc.relation.urihttp://dx.doi.org/10.1002/anie.202007350*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectIsomerization-
dc.subjectCarbonate-
dc.subjectAlcohols-
dc.subjectDFT-
dc.subjectHydrogen transfer-
dc.subjectCarbon dioxide fixation-
dc.subjectHeterocycles-
dc.subjectAcylation-
dc.subjectOrganocatalysis-
dc.titleTS5-
dc.typedataset-
dc.date.updated2020-05-19T09:59:35Z-
Appears in Collections:Carbonated Rings Acetylation and Isomerization Mechanism

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Manuscript title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202007350



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/220483

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