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2,6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transS.inDownload
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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.accessioned2018-03-23T12:21:23Z-
dc.date.available2018-03-23T12:21:23Z-
dc.date.created2018-03-23T13:21:22.102+01:00-
dc.date.issued2018-03-23T13:21:22.102+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9075-
dc.description2,6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transS-
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.title2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transS-
dc.typedataset-
dc.date.updated2018-03-23T12:21:23Z-
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.charge1en
cml.energy.value-3131.61990793en
cml.energy.unitsEhen
cml.formula.genericC51H69NO3PPd1Sen
cml.calculationtypeGeometry optimization TSen
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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