Theoretical study on the potential energy surface of the Si2PO system

Zhou, Zhong‐Jun; Huang, Xuri; Sun, Chia‐Chung

doi:10.1016/j.comptc.2011.01.016

Cited by 2 publications

(1 citation statement)

References 38 publications

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“…All calculations in the present work were performed using the B3LYP hybrid density functional theory method 27,28 implemented in Gaussian 03 program package. 29 This method has been successfully employed to a variety of reaction systems involving silicon, [30][31][32] and other functional materials. 33,34 In the present study, the Si(100)-2 × 1 surface was modeled by the Si9H12 one-dimer with two Si atoms in the top layer, while the other seven Si atoms were saturated with twelve H atoms to maintain the sp 3 hybridization.…”

Section: Computational Detailsmentioning

confidence: 99%

Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

张继超¹,

程学礼²,

程玉桥³

et al. 2012

Acta Physico-Chimica Sinica

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Recent studies have demonstrated that a simple ketone [acetone, (CH3)2C＝O)] reacts with the Si(100) surface in a [2+2] C＝O cycloaddition or by α-H cleavage to form Si-C and/or Si-O σ-bonds. To understand the reactivity of carbonyl compounds bearing different substitutes, the [2 + 2] C＝O cycloaddition and α-H cleavage of carbonyl compounds CH3COR (R=CH3, H, C2H5, C6H5) on Si(100) surface have been investigated using density functional theory at the B3LYP/6-311 ++ G(d,p)//6-31G(d) level. Our calculation results reveal that: (1) both cycloaddition and α-H cleavage corresponds to very low energy barriers (lower than 25 kJ•mol-1), and the energy barrier for cycloaddition is slightly higher than α-H cleavage; (2) the substituents on the carbonyl compound [CH3COR] has only a minor influence on the energy barrier; (3) the α-H cleavage reactions are thermodynamically and kinetically more favorable than cycloadditions; (4) for the α-H cleavage of butanone, reactions at C1 and C3 positions are competitive. These findings suggest that the reactions of ketone derivatives with Si(100) surface will generate multiple products.

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Section: Computational Detailsmentioning

confidence: 99%

Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

张继超¹,

程学礼²,

程玉桥³

et al. 2012

Acta Physico-Chimica Sinica

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Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

et al. 2012

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Theoretical study on the potential energy surface of the Si2PO system

Cited by 2 publications

References 38 publications

Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

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Theoretical study on the potential energy surface of the Si2PO system

Cited by 2 publications

References 38 publications

Selectivity of [2+2] C＝O Cycloaddition and <em>&alpha;</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

Selectivity of [2+2] C＝O Cycloaddition and <em>&alpha;</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

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Product

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Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface

Selectivity of [2+2] C＝O Cycloaddition and <em>α</em>-H Cleavage of Carbonyl Compounds on Si(100) Surface