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Manuscript title: Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0)
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | - |
| dc.date.accessioned | 2020-08-25T08:47:46Z | - |
| dc.date.available | 2020-08-25T08:47:46Z | - |
| dc.date.created | 2020-08-25T10:47:45.134+02:00 | - |
| dc.date.issued | 2020-08-25T10:47:45.134+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27071 | - |
| dc.description | G16 Single Point in Benzene with Large Basis Set - triplet | - |
| dc.publisher | University of Edinburgh | - |
| dc.publisher | University of Glasgow | - |
| dc.publisher | AstraZeneca | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | University of Strathclyde | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-182 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.0c02514 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Structure-activity relationships | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Nickel | - |
| dc.subject | Halides | - |
| dc.title | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_triplet | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-25T08:47:46Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-311+G(D,P) GENECP | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -10911.7167225 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C76H65BrFe2NiP4 | 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: | ACS_Catalysis_10_1021_acscatal_0c02514 - DOI: 10.19061/iochem-bd-1-182 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/27071
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