Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
I1_Au_ArHF.inDownload
output.cmlDownload
Referenced by:

Manuscript title: Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect

Journal: Organometallics

DOI: 10.1021/acs.organomet.6b00604

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBesora, Maria-
dc.date.accessioned2016-09-26T09:46:30Z-
dc.date.available2016-09-26T09:46:30Z-
dc.date.created2016-09-26T11:46:28.951+02:00-
dc.date.issued2016-09-26T11:46:28.951+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/904-
dc.descriptionAdduct B (Wheland intermediate) for gold catalyst-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect DOI: 10.1021/acs.organomet.6b00604 Journal: Organometallics*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-11-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Gold Adduct_B_gold-
dc.typedataset-
dc.date.updated2016-09-26T09:46:30Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB97Den
cml.basisset6-31g(d)en
cml.basissetlanl2dzen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-1793.92650156en
cml.energy.unitsEhen
cml.formula.genericC36H46AuN2O2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect - DOI: 10.19061/iochem-bd-1-11



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/904

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