Methyl and methane elimination in the gas phase reaction of zirconium atom with 2-butyne：A DFT study

Abstract The mechanisms for CH 3 - and CH 4 -elimination in the gas phase reaction of ground-state Zr with 2-butyne has been investigated in detail using B3LYP method. For the elimination of CH 3 , two mechanisms which are similar to those previously found for the reactions of Y and Zr with propyne are identified. The mechanism for the elimination of CH 4 was revealed as: Zr + CH 3 C CCH 3  → π-complex → TS (H-migration) → HZr–(H 2 CCC)–CH 3  → TS(C–C insertion) → (H 2 CCC)–HZr–CH 3  → TS (H-migration) → CH 4  + ZrC 3 H 2 .