Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
BL_5nosty_real.inDownload
output.cmlDownload
Referenced by:

Manuscript title: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b00856

Full metadata record
DC FieldValueLanguage
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.date.accessioned2018-03-08T12:17:46Z-
dc.date.available2018-03-08T12:17:46Z-
dc.date.created2018-03-08T13:17:44.573+01:00-
dc.date.issued2018-03-08T13:17:44.573+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9004-
dc.descriptionc7-
dc.publisherUniversitat Autònoma de Barcelona-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.publisherCentro de Investigación en Química Sostenible and Departamento de Química, Universidad de Huelva-
dc.publisherUniversidad de Sevilla-
dc.relationOriginal title: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway DOI: 10.1021/acscatal.8b00856 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-68-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.8b00856-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlec7-
dc.typedataset-
dc.date.updated2018-03-08T12:17:46Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodONIOMen
cml.methodwB97XDen
cml.methodUFFen
cml.basisset6-311+G**en
cml.multiplicity1en
cml.multiplicity1en
cml.multiplicity1en
cml.spintypeen
cml.shelltypeCloseden
cml.charge0en
cml.charge0en
cml.charge0en
cml.energy.value-1468.40758045en
cml.energy.unitsEhen
cml.formula.genericC40H46N4Nien
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway - DOI: 10.19061/iochem-bd-1-68



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9004

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