Citation: Wen LI, Ye LIU, Yuan Qi YIN. THE ELECTRONIC STRUCTURES OF Cp₂ZrR₂ (R:-H,-CO,-OCH)AND [Zr(CO)₆]^2-[J]. Chinese Chemical Letters, ;1995, 6(6): 539-542. shu

THE ELECTRONIC STRUCTURES OF Cp₂ZrR₂ (R:-H,-CO,-OCH)AND [Zr(CO)₆]^2-

Lanzhou Institute of Chemical Physics, Academic Sinica, Lanzhou 730000

Received Date: 11 July 1994

In this letter the calculated results for the title molecules and ion by DV-Xα method are given.The results show that the insertion of CO into Zr-H bond takes place by forming a σ dative bond, and CO into Zr-C bond by forming a feedback π bond, but that of CO into Zr-O bond easily gives rise to the break of the structure.Also, the C_σ atom of Cp₂Zr(OCH)₂ can not be hydrogenated except for the broken O-C bond.Perhaps these are the basis of ZrO₂ catalysis producing light olefin.
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