Density Functional Calculations of 95Mo NMR Chemical Shifts: Applications to Model Catalysts for Imine Metathesis

How does catalytic imine metathesis work? A viable pathway is identified by the use of density functional calculations for a model system (see scheme; X = Cl; Y,R = H). Variations of energetics and 95Mo chemical shifts as a function of X are addressed, and suitable density functionals for δ(95Mo) computations are identified.