10.1021/om300759p.s001 Joachim Ballmann Joachim Ballmann Fraser Pick Fraser Pick Ludovic Castro Ludovic Castro Michael D. Fryzuk Michael D. Fryzuk Laurent Maron Laurent Maron Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex American Chemical Society 2012 transition states DFT calculations PhP Carbon Monoxide Promoted CH 4. CO dinuclear tetrahydride carbon monoxide NPN analysis Dinuclear Tantalum Tetrahydride ComplexThe reaction 2012-12-24 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Cleavage_of_Carbon_Monoxide_Promoted_by_a_Dinuclear_Tantalum_Tetrahydride_Complex/2457553 The reaction of one equivalent of carbon monoxide with the dinuclear tetrahydride complex ([NPN]­Ta)<sub>2</sub>(μ-H)<sub>4</sub> (where NPN = PhP­(CH<sub>2</sub>SiMe<sub>2</sub>NPh)<sub>2</sub>) results in the cleavage of the CO triple bond and formation of ([NPN]­Ta)­(μ-O)­(μ-H)­(Ta­[NPN′]) (where NPN′ = PhP­(CH<sub>2</sub>SiMe<sub>2</sub>NPh)­(CH<sub>2</sub>SiMe<sub>2</sub>NC<sub>6</sub>H<sub>4</sub>)) via extrusion of CH<sub>4</sub>. The identity of the ditantalum complex was confirmed by single-crystal X-ray analysis, isotopic labeling studies, and GC-MS analysis of the methane released. DFT calculations were performed to provide information on the initial adduct formed and likely transition states for the process.