Abstract
AbstractThe gas phase reaction of ground‐state yttrium (Y) with propene, previously examined by crossed molecular beams (CMBs) experiment, has been theoretically investigated in detail using B3LYP method. Three concerted and five stepwise pathways were found for H2 elimination. The calculated PESs indicate that the concerted mechanisms are energetically much more favorable than the stepwise mechanisms for the elimination of H2. Three isomers, Y‐propyne, Y‐allene, and Y(CHCHCH2), were assigned to the experimentally observed H2‐elimination product, YC3H4. Three pathways were identified for the CC bond cleavage products, YCH2 + C2H4. The energetically most favorable pathway involves the formation of a metallacyclobutane intermediate, which can decay to YCH2 + C2H4. The results of this study confirmed some previous inferences and provided more details for the title reaction. Copyright © 2010 John Wiley & Sons, Ltd.
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