中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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