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Manuscript title: Nickel‐Catalyzed P‐Arylation of HP(= O)(R/OR)2 Nucleophiles with (Hetero)Aryl Chlorides Enabled by DalPhos Ligation
Journal: Chem. Eur. J.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | |
| dc.date.accessioned | 2025-09-13T04:36:27Z | - |
| dc.date.available | 2025-09-13T06:34:43.592969+02:00 | |
| dc.date.available | 2025-09-13T04:36:27Z | - |
| dc.date.created | 2025-09-13T06:34:43.592969+02:00 | |
| dc.date.issued | 2025-09-13T06:34:43.592969+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478232 | - |
| dc.description.abstract | TS_3c-CN_RE_PAdDalPhos_i1_opt | |
| dc.publisher | Department of Chemistry, Dalhousie University | |
| dc.relation | Original title: Nickel‐Catalyzed P‐Arylation of HP(= O)(R/OR)2 Nucleophiles with (Hetero)Aryl Chlorides Enabled by DalPhos Ligation DOI: 10.1002/chem.202502189 Journal: Chem. Eur. J. | |
| dc.relation.ispartof | Chem. Eur. J. | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-575 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202502189 | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Cross-coupling | |
| dc.subject | Homogeneous catalysis | |
| dc.subject | Structure-activity relationships | |
| dc.subject | Phosphorus | |
| dc.subject | Nickel | |
| dc.title | /CN_PAdDalPhos_pathway/TS-AB-i1 TS_3c-CN_RE_PAdDalPhos_i1_opt | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RwB97XD | |
| cml.basisset | DEF2SVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -3944.47594700 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C38H45NNiO3P2 | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Ni_CP_coupling - DOI: 10.19061/iochem-bd-6-575 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478232
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