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Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface
Zhang, Laibin; Ren, Tingqi; Wang, Hongming; Wang, Meishan; Yang, Chuanlu; Han, Keli
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2006-11-23
DOI10.1021/jp063714q
110期:46页:23395-23402
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]C(100)-2 X-1 SURFACE ; G MOLECULAR-OXYGEN ; CYCLOADDITION CHEMISTRY ; THEORETICAL PREDICTION ; ETHYLENE DERIVATIVES ; 1,3-DIPOLAR CYCLOADDITIONS ; ORGANIC FUNCTIONALIZATION ; DIMER RECONSTRUCTION ; SUBSTITUTED ETHENES ; ELECTRON-ACCEPTORS
英文摘要The reaction of acrylonitrile with the C(001)-2 x 1 surface has been investigated by employing density functional cluster model calculations. The calculations revealed eight possible reaction pathways for acrylonitrile with the surface dimer. Full geometry optimized structures were obtained for all adducts, including intra- and interdimer reaction products. These results were analyzed in terms of both the total energy values and the detailed optimized geometries. We find that the reaction of acrylonitrile with the diamond ( 001) surface occurs primarily through its nonpolar C=C group and the intradimer [2+2](cc) product is the dominant product. All these results are in good agreement with the experimental work by Schwartz. It is noteworthy that the isomerization process plays an important role in the chemisorption process. Both intradimer [4+2] product and interdimer [2+2](cc) product can isomerize to the intradimer [2+2](cc) product. The present study shows that the isomerization between intradimer [4+2] product and intradimer [2+2](cc) product is slightly favorable over the direct path to formation of the intradimer [2+2](cc) product.
语种英语
WOS记录号WOS:000242045900067
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140092
专题中国科学院大连化学物理研究所
作者单位1.Ludong Univ, Sch Phys & Elect Engn, Key Lab Atom & Mol Phys Shandong Prov, Yantai 264025, Peoples R China
2.Zhengzhou Univ, Dept Chem, Zhengzhou 450001, Peoples R China
3.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Zhang, Laibin,Ren, Tingqi,Wang, Hongming,et al. Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(46):23395-23402.
APA Zhang, Laibin,Ren, Tingqi,Wang, Hongming,Wang, Meishan,Yang, Chuanlu,&Han, Keli.(2006).Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface.JOURNAL OF PHYSICAL CHEMISTRY B,110(46),23395-23402.
MLA Zhang, Laibin,et al."Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface".JOURNAL OF PHYSICAL CHEMISTRY B 110.46(2006):23395-23402.
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