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

The mechanisms for CH3-and CH4-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 CH3,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 CH4 was revealed as: Zr+CH3C≡CCH3→π-complex → TS(H-migration)→ HZr-(H2CCC)-CH3 → TS(C-C insertion)→(H2CCC)-HZr-CH3 → TS(H-migration)→ CH4+ZrC3H2.