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题名: Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface
作者: Zhang, Laibin;  Ren, Tingqi;  Wang, Hongming;  Wang, Meishan;  Yang, Chuanlu;  Han, Keli
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2006-11-23
DOI: 10.1021/jp063714q
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000242045900067
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140092
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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