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IBOs of the reactant (L, IM5), transition state (M, TS3), and product (R, IM6) in the reductive elimination step. IBOs show (A) the lone pair on the N atom/Ti–N π-bond in IM5 (blue orbital) rotates and attacks C4 to form the new C–N σ bond in an electrocyclic fashion, (B) orbital rotation for π backbonding with Ti, and (C) an arrow pushing diagram of the reductive elimination along with calculated bond lengths (in Å).
