Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph] 3 catalyst to activate and cleave CO 2

Brookes, Nigel JAriafard, AlirezaStranger, RobertYates, Brian F2015-12-101477-9226http://hdl.handle.net/1885/59015The Laplaza-Cummins catalyst L3Mo (L = N(R)Ar), is experimentally inactive towards carbon dioxide. Previous theoretical analysis identified the cause for this inactivity and suggested that a switch to a d2 transition metal may induce activity towards theKeywords: C-O cleavage; Central metals; Density functionals; Dinuclear; Mixed-metals; Spin crossings; Triamides; Carbon dioxide; Catalysts; Molybdenum; Tantalum; Transition metals; Niobium; carbon dioxide; coordination compound; metal; niobium; tantalum; vanadium;Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph] 3 catalyst to activate and cleave CO 2201110.1039/c1dt10026b2016-02-24