Actions:

View dataDownload geometry
Files in This Item:
File  
H-iPr-Int40-tz.comDownload
H-iPr-Int40-tz.logDownload
H-iPr-Int40.comDownload
output.cmlDownload
Referenced by:

Manuscript title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides

Journal: ACS Catal.

DOI: 10.1021/8B02184

Full metadata record
DC FieldValueLanguage
dc.contributor.authorArtus Suarez, Lluis-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2018-06-04T15:43:25Z-
dc.date.available2018-08-16T14:43:36Z-
dc.date.created2018-06-04T17:43:22.333+02:00-
dc.date.issued2018-06-04T17:43:22.333+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/192804-
dc.publisherDepartment of Chemistry, Yale University-
dc.publisherDepartment of Chemistry, University of Missouri-
dc.publisherHylleraas Centre For Quantum Molecular Sciences, Department of Chemistry, University of Oslo-
dc.publisherDepartment of Chemistry, University of Pennsylvania-
dc.publisherDepartment of Chemistry, University of Washington-
dc.relationOriginal title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides DOI: 10.1021/8B02184 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-10-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectAmides reduction-
dc.subjectTransition states-
dc.subjectHomogeneous catalysis-
dc.subjectIron-
dc.subjectGeometry Optimization-
dc.subjectGaussian09-
dc.title15F-
dc.typedataset-
dc.date.updated2018-06-04T15:43:25Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRM06en
cml.basisset6-31+G**en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-2007.56551436en
cml.energy.unitsEhen
cml.formula.genericC24H46FeN2O2P2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/192804

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