Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2x1 surface
文献类型：期刊论文
| 作者 | Zhang, Laibin; Ren, Tingqi; Wang, Hongming; Wang, Meishan; Yang, Chuanlu; Han, Keli |
| 刊名 | journal of physical chemistry b
 |
| 出版日期 | 2006-11-23 |
| 卷号 | 110期号:46页码:23395-23402 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000242045900067 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140092]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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