ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
2,6-diisopropylphenylthioether_S2_NH3_TS_exo_S.inDownload
output.cmlDownload
Referenced by:

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

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBiosca, Maria-
dc.date.accessioned2018-03-23T12:21:25Z-
dc.date.available2018-03-23T12:21:25Z-
dc.date.created2018-03-23T13:21:24.032+01:00-
dc.date.issued2018-03-23T13:21:24.032+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9076-
dc.description2,6-diisopropylphenylthioether_S2_NH3_TS_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.title2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S-
dc.typedataset-
dc.date.updated2018-03-23T12:21:25Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodRB3LYPen
cml.basisset6-31G*en
cml.basissetlanl2dzen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-3131.62136134en
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 - DOI: 10.19061/iochem-bd-1-69



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9076

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License