ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
NidppfPC6H4OMe3_BrR_t_scanCBr_s16_t_ossts_t_ircr_t_oss_bboss_m06.inDownload
output.cmlDownload
Referenced by:

Manuscript title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible

Journal: Organometallics

DOI: 10.1021/acs.organomet.1c00280

Full metadata record
DC FieldValueLanguage
dc.contributor.authorNelson, David-
dc.date.accessioned2021-05-30T07:57:36Z-
dc.date.available2021-05-30T07:57:36Z-
dc.date.created2021-05-30T09:57:35.222+02:00-
dc.date.issued2021-05-30T09:57:35.222+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/29586-
dc.description[NiBr(dppf)(P(C6H4OMe)3)] + PhCH2CH2 radical - open shell singlet-
dc.publisherAstraZeneca-
dc.publisherUniversity of Strathclyde-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible DOI: 10.1021/acs.organomet.1c00280 Journal: Organometallics*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-208-
dc.relation.urihttp://dx.doi.org/10.1021/acs.organomet.1c00280*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCross-coupling-
dc.subjectHomogeneous catalysis-
dc.subjectNickel-
dc.subjectHalides-
dc.subjectReaction mechanisms-
dc.title/reaction_profiles/PC6H4OMe3 NiBrdppfPC6H4OMe3+rad_oss-
dc.typedataset-
dc.date.updated2021-05-30T07:57:36Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodUM06en
cml.basisset6-311+G(D,P) GENECPen
cml.multiplicity1en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-9029.9661712en
cml.energy.unitsEhen
cml.formula.genericC63H58BrFeNiO3P3en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Ni_alkyl_ligands - DOI: 10.19061/iochem-bd-1-208



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/29586

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