Computation Provides Chemical Insight into the Diverse Hydride NMR Chemical Shifts of [Ru(NHC)4(L)H]0/+ Species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ Congeners

Autor: Mateusz K. Cybulski, L. Jonas L. Häller, Christopher A. Russell, Elena Mas-Marzá, Christophe Raynaud, Mary F. Mahon, Stuart MacGregor, Rajashekharayya A. Sanguramath, Michael K. Whittlesey

Publikováno v: Haller, L J L, Mas-Marza, E, Cybulski, M K, Sanguramath, R A, Macgregor, S A, Mahon, M F, Raynaud, C, Russell, C A & Whittlesey, M K 2017, ' Computation Provides Chemical Insight into the Diverse Hydride NMR Chemical Shifts of [Ru(NHC) 4 (L)H] 0/+ Species (NHC = N-heterocyclic carbene; L = vacant, H 2, N 2, CO, MeCN, O 2, P 4, SO 2, H-, F-and Cl-) and their [Ru(R 2 PCH 2 CH 2 PR 2 ) 2 (L)H] + Congeners ', Dalton Transactions, vol. 46, pp. 2861-2873 . https://doi.org/10.1039/C7DT00117G

Relativistic density functional theory calculations, both with and without the effects of spin–orbit coupling, have been employed to model hydride NMR chemical shifts for a series of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vaca

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https://purehost.bath.ac.uk/ws/files/152807462/C7DT00117G_Dalton_NMR.pdf

The Influence of N-Heterocyclic Carbenes (NHC) on the Reactivity of [Ru(NHC)4H]+With H2, N2, CO and O2

Autor: L. Jonas L. Häller, Suzanne Burling, Stuart MacGregor, Elena Mas-Marzá, Paul S. Pregosin, Mary F. Mahon, Aitor Moreno, Michael K. Whittlesey

Publikováno v: Chemistry - A European Journal. 15:10912-10923

The five-coordinate ruthenium N-heterocyclic carbene (NHC) hydrido complexes [Ru(IiPr(2)Me(2))(4)H][BAr(F) (4)] (1; IiPr(2)Me(2)=1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene; Ar(F)=3,5-(CF(3))(2)C(6)H(3)), [Ru(IEt(2)Me(2))(4)H][BAr(F) (4)] (2; IEt(

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::500cbaf76706f771080bc77dfd438c5c
https://doi.org/10.1002/chem.200901736

Smooth C(alkyl)-H Bond Activation in Rhodium Complexes Comprising Abnormal Carbene Ligands

Autor: Martin Albrecht, Helge Müller-Bunz, Stuart MacGregor, L. Jonas L. Häller, Olha Serada, Anneke Krüger, Antonia Neels

Rhodation of trimethylene-bridged diimidazolium salts induces the intramolecular activation of an alkane-type C–H bond and yields mono- and dimetallic complexes containing a formally monoanionic C,C,C-tridentate dicarbene ligand bound to each rhodi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d25cccebe7118e11638a5d07e929ff3

Computational Studies on the Reactivity of Transition Metal Complexes Featuring N-Heterocyclic Carbene Ligands

Autor: Julien A. Panetier, Stuart MacGregor, L. Jonas L. Häller

Publikováno v: N-Heterocyclic Carbenes ISBN: 9781849730426

Computational studies on the reactivity of transition metal complexes featuring N-heterocyclic carbene (NHC) ligands are reviewed. Reactions involving the direct participation of NHC ligands are first considered, including reductive elimination, migr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4f26211b92760865fe1ed0551022ac54
https://doi.org/10.1039/9781849732161-00042

Activation of an Alkyl C−H Bond Geminal to an Agostic Interaction: An Unusual Mode of Base-Induced C−H Activation

Autor: Michael J. Page, Mary F. Mahon, Stuart MacGregor, Michael K. Whittlesey, L. Jonas L. Häller

Publikováno v: Journal of the American Chemical Society. 131:4604-4605

Deuterium labeling studies indicate that base-induced intramolecular C-H activation in the agostic complex 2-D proceeds with exclusive removal of a proton from the methyl arm of an (i)Pr substituent on the N-heterocyclic carbene (NHC) ligand. Computa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19c2726ce1bd3b16d870cc03a58cfd47
https://doi.org/10.1021/ja900953d