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Manuscript title: The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction may be Reversible
Journal: Organometallics
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | - |
| dc.date.accessioned | 2021-05-30T07:52:48Z | - |
| dc.date.available | 2021-05-30T07:52:48Z | - |
| dc.date.created | 2021-05-30T09:52:47.265+02:00 | - |
| dc.date.issued | 2021-05-30T09:52:47.265+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/29498 | - |
| dc.description | [Ni(dppf)(FcPPh2)] + BrCH2CH2Ph HA TS - open shell singlet | - |
| dc.publisher | AstraZeneca | - |
| dc.publisher | University of Strathclyde | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-208 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.organomet.1c00280 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Cross-coupling | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Nickel | - |
| dc.subject | Halides | - |
| dc.subject | Reaction mechanisms | - |
| dc.title | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_oss | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-30T07:52:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | UM06 | en |
| cml.basisset | 6-311+G(D,P) GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -10104.8623129 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C64H56BrFe2NiP3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/29498
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