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Manuscript title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D1SC04582B
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-10-12T09:01:06Z | - |
| dc.date.available | 2021-10-12T09:01:06Z | - |
| dc.date.created | 2021-10-12T11:01:04.247+02:00 | - |
| dc.date.issued | 2021-10-12T11:01:04.247+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199701 | - |
| dc.description | [Ni(dppf)(k1-N-3pyCl)] | - |
| dc.publisher | Syngenta, Bracknell | - |
| dc.publisher | University of Strathclyde, Glasgow | - |
| dc.publisher | AstraZeneca, Macclesfield | - |
| dc.relation | Original title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles DOI: 10.1039/D1SC04582B Journal: Chemical Science Chem. Sci. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-112 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1SC04582B | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | organometallic chemistry | - |
| dc.subject | nickel | - |
| dc.subject | Density functional calculations | - |
| dc.subject | catalysis | - |
| dc.subject | homogeneous catalysis | - |
| dc.subject | reaction mechanisms | - |
| dc.title | /Nidppf_k1_N_ClAr Nidppf_k1N_3pyCl | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-10-12T09:01:06Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-311+G(D,P) GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -5474.1561711 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C39H32ClFeNNiP2 | 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: | Nickel_Pyridine - DOI: 10.19061/iochem-bd-6-112 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199701
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