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dc.contributor.authorHooker, Leidy V.
dc.contributor.authorNeufeldt, Sharon R.
dc.identifier.citationHooker, Leidy V., and Sharon R. Neufeldt. “Ligation State of Nickel During C O Bond Activation with Monodentate Phosphines.” Tetrahedron 74, no. 47 (November 2018): 6717–6725. doi:10.1016/j.tet.2018.10.025.en_US
dc.description.abstractThe oxidative addition of phenolic electrophiles at Ni(0) in the presence of monodentate phosphine ligands was studied with both dispersion-free and dispersion-containing DFT methods. With the popular bulky ligand PCy3, consideration of dispersion has a striking effect on the predicted ligation state of nickel during oxidative addition of aryl sulfamates. Dispersion-containing methods such as M06L indicate a clear preference for a bis-phosphine ligated transition state (TS), while dispersion free methods like B3LYP strongly favor a mono-phosphine ligated TS. This discrepancy in predicted ligation state is also found with small phosphines (PMe3) in combination with some aryl electrophiles (carbamates, acetates, pivalates, chlorides), but a bis-PMe3-ligated TS is predicted regardless of dispersion for other electrophiles (sulfamates, mesylates, tosylates). DFT calculations that include dispersion also offer a possible explanation for the observed poor efficacy of PtBu3 as a ligand in Ni-catalyzed cross-coupling reactions.en_US
dc.description.sponsorshipMontana State University; National Science Foundation (NSF-MRI:DBI-1532078CHE-1337908ACI-1548562, using Comet at SDSC through allocation CHE-170089); M.J. Murdock Charitable Trust (2015066:MNL); National Institutes of Health; National Institute of General Medical Sciences (P20GM103546)en_US
dc.rightsThis Item is protected by copyright and/or related rights. You are free to use this Item in any way that is permitted by the copyright and related rights legislation that applies to your use. For other uses you need to obtain permission from the rights-holder(s).en_US
dc.titleLigation state of nickel during C-O bond activation with monodentate phosphinesen_US
mus.relation.collegeCollege of Letters & Scienceen_US
mus.relation.departmentChemistry & Biochemistry.en_US
mus.relation.universityMontana State University - Bozemanen_US

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