Full metadata record
DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodRB3LYPen
cml.basisset6-311+G(D,P) GENECPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-7652.3410576en
cml.energy.unitsEhen
cml.formula.genericC42H37BrFeNiP2en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC(C1CCCCC1)[Ni]1(Br)[P-4](C2CCCCC2)(C2CCCCC2)C23C4C5C6C2[Fe]56432789C3C2C7C8(C39)[P-4]1(C1CCCCC1)C1CCCCC1en
cml.formula.smilesCC(C1CCCCC1)[Ni]1(Br)[P-4](C2CCCCC2)(C2CCCCC2)C23C4C5C6C2[Fe]56432789C3C2C7C8(C39)[P-4]1(C1CCCCC1)C1CCCCC1en
dc.contributor.authorNelson, David-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2020-08-25T08:48:52Z-
dc.date.accessioned2020-08-25T08:58:32Z-
dc.date.available2020-08-25T08:48:52Z-
dc.date.available2020-08-25T08:58:32Z-
dc.date.created2020-08-25T10:48:51.621+02:00-
dc.date.issued2020-08-25T10:48:51.621+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/220883-
dc.descriptionG16 Single Point in Benzene with Large Basis Set-
dc.publisherUniversity of Edinburgh-
dc.publisherUniversity of Glasgow-
dc.publisherAstraZeneca-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.publisherUniversity of Strathclyde-
dc.relationOriginal title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0) DOI: 10.1021/acscatal.0c02514 Journal: ACS Catal.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-182-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.0c02514-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectStructure-activity relationships-
dc.subjectHomogeneous catalysis-
dc.subjectReaction mechanisms-
dc.subjectNickel-
dc.subjectHalides-
dc.title/Ni_dppf_alkyl/Ni_Br_CHMePh_dppf G16_SP_BB_Benzene-
dc.typedataset-
dc.date.updated2020-08-25T08:48:52Z-
Appears in Collections:ACS_Catalysis_10_1021_acscatal_0c02514

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Referenced by:

Manuscript title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c02514



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/220883

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