Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces
文献类型：期刊论文
| 作者 | Wang, Zhiguo1,2; Wang, Honglun2; Liu, Yonjun1,2; Suo, Yourui2 |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2008-02-15 |
| 卷号 | 850期号:1-3页码:72-78 |
| 关键词 | nitrone carbon surface chemical reaction density functional calculations ab initio quantum chemical method and calculations |
| 合作状况 | 其它 |
| 中文摘要 | in this paper, the reactions of nitrone, n-methyl nitrone, n-phenyl nitrone and their hydroxylamine tautomers (vinyl-hydroxylamine, n-methyl-vinyl-hydroxylamine and n-phenyl-vinyl-hydroxylamine) on the reconstructed c(100)-2 x 1 surface have been investigated using hybrid density functional theory (b3lyp), moller-plesset second-order perturbation (mp2) and multi-configuration complete-active-space self-consistent-field (casscf) methods. the calculations showed that all the nitrones can react with the surface "dimer" via facile 1.3-dipolar cycloaddition with small activation barriers (less than 12.0 kj/mol at b3lyp/6-31g(d) level). the [2+2] cycloaddition of hydroxylamine tautomers on the c(100) surface follows a diradical mechanism. hydroxylamine tautomers first form diradical intermediates with the reconstructed c(i 00)-2 x i surface by overcoming a large activation barrier of 50-60 kj/mol (b3lyp), then generate [2+2] cycloaddition products via diradical transition states with negligible activation barriers. the surface reactions result in hydroxyl or amino-terminated diamond surfaces, which offers new opportunity for further modifications. (c) 2007 elsevier b.v. all rights reserved. |
| 英文摘要 | in this paper, the reactions of nitrone, n-methyl nitrone, n-phenyl nitrone and their hydroxylamine tautomers (vinyl-hydroxylamine, n-methyl-vinyl-hydroxylamine and n-phenyl-vinyl-hydroxylamine) on the reconstructed c(100)-2 x 1 surface have been investigated using hybrid density functional theory (b3lyp), moller-plesset second-order perturbation (mp2) and multi-configuration complete-active-space self-consistent-field (casscf) methods. the calculations showed that all the nitrones can react with the surface "dimer" via facile 1.3-dipolar cycloaddition with small activation barriers (less than 12.0 kj/mol at b3lyp/6-31g(d) level). the [2+2] cycloaddition of hydroxylamine tautomers on the c(100) surface follows a diradical mechanism. hydroxylamine tautomers first form diradical intermediates with the reconstructed c(i 00)-2 x i surface by overcoming a large activation barrier of 50-60 kj/mol (b3lyp), then generate [2+2] cycloaddition products via diradical transition states with negligible activation barriers. the surface reactions result in hydroxyl or amino-terminated diamond surfaces, which offers new opportunity for further modifications. (c) 2007 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 生物科学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | diels-alder reactions ; si(100)-2x1 surface ; cycloaddition reactions ; theoretical prediction ; carbonyl-compounds ; mechanism ; functionalization ; chemistry ; ethylene ; chemisorption |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000253593100011 |
| 公开日期 | 2009-12-07 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/1229]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 作者单位 | 1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Zhiguo,Wang, Honglun,Liu, Yonjun,et al. Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces[J]. journal of molecular structure-theochem,2008,850(1-3):72-78. |
| APA | Wang, Zhiguo,Wang, Honglun,Liu, Yonjun,&Suo, Yourui.(2008).Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces.journal of molecular structure-theochem,850(1-3),72-78. |
| MLA | Wang, Zhiguo,et al."Addition reactions of nitrones on the reconstructed C(100)-2 x 1 surfaces".journal of molecular structure-theochem 850.1-3(2008):72-78. |
入库方式： OAI收割
来源：西北高原生物研究所
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