3 years ago

Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control

Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control
Edward N. Brothers, Michael B. Hall, Predrag V. Petrović, Salvador Moncho, Snežana D. Zarić, Dragan B. Ninković
(N[2-PiPr2-4-methylphenyl])Ti═CHtBu(CH2tBu) activates methane’s C−H bond under mild conditions. We computationally investigate ligand dependence in C−H activation and tautomerization to a terminal methylidene. Modifications involving electronic changes generally have limited effect, but the use of bulky groups favors the methane activation, while replacing the nitrogen with phosphorus pushes the tautomerization. The resilience of reaction efficacy while changing the ligands is both interesting and unexpected.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01340

DOI: 10.1021/acs.inorgchem.7b01340

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