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Manuscript title: Computationally-guided design of a readily assembled phosphitethioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions

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DC FieldValueLanguage
dc.contributor.authorBiosca, Maria-
dc.date.accessioned2018-03-23T12:20:23Z-
dc.date.available2018-03-23T12:20:23Z-
dc.date.created2018-03-23T13:20:22.349+01:00-
dc.date.issued2018-03-23T13:20:22.349+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9040-
dc.descriptionL5b_S1_DMM_olefin_exo_S-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Computationally-guided design of a readily assembled phosphitethioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-69-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleL5b_S1_DMM_olefin_exo_S-
dc.typedataset-
dc.date.updated2018-03-23T12:20:23Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-31G*en
cml.basissetlanl2dzen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-3758.99541755en
cml.energy.unitsEhen
cml.formula.genericC61H69O7PPd1Sen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions



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