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Manuscript title: Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.9b00921

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DC FieldValueLanguage
dc.contributor.authorArtigas, Albert-
dc.coverage.spatialES Girona Girona-
dc.date.accessioned2019-10-03T10:11:41Z-
dc.date.available2019-10-03T10:11:41Z-
dc.date.created2019-10-03T12:11:39.884+02:00-
dc.date.issued2019-10-03T12:11:39.884+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/832-
dc.descriptionOptimization and Frequencies-
dc.publisherDepartamento de Química Orgánica I and Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de CienciasQuímicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.-
dc.publisherInstitut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/Maria AurèliaCapmany 69, 17003 Girona, Catalonia, Spain.-
dc.relationOriginal title: Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State DOI: 10.1021/acs.joc.9b00921 Journal: J. Org. Chem.*
dc.relation.urihttp://dx.doi.org/10.1021/acs.joc.9b00921*
dc.rightsCC BY 4.0 (c) UdG, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional calculations-
dc.subjectActivation Strain Model-
dc.subjectFullerenes-
dc.subjectRegioselectivity-
dc.subjectDiels–Alder reaction-
dc.titlePRODUCT_66_TRIPLET-
dc.typedataset-
dc.date.updated2019-10-03T10:11:41Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevE.01en
cml.methodUB3LYPen
cml.multiplicity3en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-2785.26422697en
cml.energy.unitsEhen
cml.formula.genericC73H6en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:C68_DIELS - DOI: 10.19061/iochem-bd-4-9



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/832

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