1. Barcelona Supercomputing Center
  2. BSC host
  3. Ni_CP_coupling

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
NiNMe2Phdppf_03_r_a_redelim_15ts.comDownload
output.cmlDownload
Referenced by:

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.

DOI: 10.1002/chem.202502189

Full metadata record
DC FieldValueLanguage
dc.contributor.authorNelson, David
dc.date.accessioned2025-09-13T04:36:22Z-
dc.date.available2025-09-13T06:34:45.101322+02:00
dc.date.available2025-09-13T04:36:22Z-
dc.date.created2025-09-13T06:34:45.101322+02:00
dc.date.issued2025-09-13T06:34:45.101322+02:00
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/478226-
dc.description.abstractTS_3c-CN_RE_dppf_opt
dc.publisherDepartment of Chemistry, Dalhousie University
dc.relationOriginal 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.ispartofChem. Eur. J.
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-575-
dc.relation.urihttp://dx.doi.org/10.1002/chem.202502189
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2025
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectCross-coupling
dc.subjectHomogeneous catalysis
dc.subjectStructure-activity relationships
dc.subjectPhosphorus
dc.subjectNickel
dc.title/CN_dppf_pathway/TS-BC TS_3c-CN_RE_dppf_opt
dc.typedataset
cml.program.nameGaussian
cml.program.version16
cml.program.otherES64L-G16RevC.01
cml.methodRwB97XD
cml.basissetDEF2SVP
cml.multiplicity1
cml.spintypeRestricted
cml.shelltypeClosed
cml.charge0
cml.energy.value-5131.25237057
cml.energy.unitsEh
cml.formula.genericC42H39FeNNiP2
cml.calculationtypeGeometry optimization TS
cml.hassolventfalse
cml.hasvibrationalfrequenciestrue
cml.numberofjobs2
cml.hasmolecularorbitalsfalse
Appears in Collections:Ni_CP_coupling - DOI: 10.19061/iochem-bd-6-575

Show simple item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/478226

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License