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Mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2 x 1 surfaces (X = C, Si, Ge): A density functional cluster model investigation

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Mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2 x 1 surfaces (X = C, Si, Ge) A density functional cluster model investigation.htm (392bytes)
Date
2006-05
Author
Zheng, Guo
Lu, Xin
吕鑫
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  • 化学化工-已发表论文 [14469]
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Abstract
We have performed density functional cluster model calculations to explore the mechanism and regioselectivity for the reactions of propylene oxide with X(100)-2 x 1 surfaces (X = C, Si, and Ge). The computations reveal the following: (i) the reactions on Si(100) and Ge(100) are barrierless and highly exothermic; (ii) the reactions on X(100) (X = Si and Ge) are initiated by the formation of a dative-bonded precursor state followed by regioselective cleavage of the C2-O bond (C2 directly connected to the methyl-substituent) in propylene oxide, giving rise to a five-membered ring surface species; and (iii) the reaction on C(100), although highly exothermic, requires a large activation energy and would be kinetically forbidden at room temperature.
Citation
J. Phys. Chem. B, 2006, 110 (21): 10461–10466
URI
http://dx.doi.org/doi:10.1021/jp0607972
https://dspace.xmu.edu.cn/handle/2288/10678

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