863016-70-0Relevant academic research and scientific papers
New features of bis(phosphinimine)- carbene binding to Ru II
Smurnyy, Yegor,Bibal, Christine,Pink, Maren,Caulton, Kenneth G.
, p. 3849 - 3855 (2005)
Analysis of the results of DFT(PBE) calculations on a variety of species containing a RuC-(PPh2NPh)2 subunit led to the proposal that this should be considered as an example where an Ru/C single bond is present, which leaves a stereochemically active lone pair on the carbene carbon and thus a pyramidal, quasi-sp3 hybridization for carbon. General applications of this idea are discussed, the possible protonation of this carbon lone pair is described, and a DFT(PBE) geometry optimization of the two species (Cl)nRuHC(PPh 2NPh)2(1-n)+ with n = 0, 1 reveals a potential for oxidative addition of the P/N bond of this ligand to Ru, to generate an RuNPh moiety. The crystal structure of the triflate (CF3SO 3-) salt of the C-protonated species (Cymene) Ru[H*C(PPh2NPh]2]+ shows that H* hydrogen bonds to triflate.
