Theoretical study on the mechanism for the addition reaction of SiH3 with propylene and acetic acid
文献类型：期刊论文
| 作者 | Liu, Yongjun; Wang, Zhiguo; Suo, Yourui |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2006-11-16 |
| 卷号 | 110期号:45页码:12439-12442 |
| 关键词 | HYDROGEN-TERMINATED SILICON SELF-DIRECTED GROWTH ALKYL MONOLAYERS ORGANIC MONOLAYERS POROUS SILICON SURFACES SI(111) CHEMISTRY FUNCTIONALIZATION NANOSTRUCTURES |
| 合作状况 | 其它 |
| 中文摘要 | to explore the reactivities of alkene (-ch=ch2) and carboxy (-cooh) group with h-si under uv irradiation, the addition mechanism for the reactions of sih3 radical with propylene and acetic acid was studied by using the b3lyp/6-311++ g(d,p) method. based on the surface energy profiles, the dominant reaction pathways can be established; i.e., sih3 adds to the terminal carbon atom of the alkene (-ch=ch2) to form an anti-markovnikov addition product, or adds to the oxygen atom of the carboxy group (-cooh) to form silyl acetate (ch3-coosih3). because the barrier in the reaction of the carboxy group (39.9 kj/ mol) is much larger than that of alkene (11.97 kj/mol), we conclude that the reaction of bifunctional molecules (e.g., omega-alkenoic acid) with h-si under irradiation condition is highly selective; i.e., the alkene group (-ch= ch2) reacts with sih3 substantially faster than the carboxyl group (-cooh), which agrees well with the experimental results. this provides the possibility of preparing carboxy-terminated monolayers on silicon surface from omega-alkenoic acids via direct photochemical reaction. |
| 英文摘要 | to explore the reactivities of alkene (-ch=ch2) and carboxy (-cooh) group with h-si under uv irradiation, the addition mechanism for the reactions of sih3 radical with propylene and acetic acid was studied by using the b3lyp/6-311++ g(d,p) method. based on the surface energy profiles, the dominant reaction pathways can be established; i.e., sih3 adds to the terminal carbon atom of the alkene (-ch=ch2) to form an anti-markovnikov addition product, or adds to the oxygen atom of the carboxy group (-cooh) to form silyl acetate (ch3-coosih3). because the barrier in the reaction of the carboxy group (39.9 kj/ mol) is much larger than that of alkene (11.97 kj/mol), we conclude that the reaction of bifunctional molecules (e.g., omega-alkenoic acid) with h-si under irradiation condition is highly selective; i.e., the alkene group (-ch= ch2) reacts with sih3 substantially faster than the carboxyl group (-cooh), which agrees well with the experimental results. this provides the possibility of preparing carboxy-terminated monolayers on silicon surface from omega-alkenoic acids via direct photochemical reaction. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 生物科学 |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | hydrogen-terminated silicon ; self-directed growth ; alkyl monolayers ; organic monolayers ; porous silicon ; surfaces ; si(111) ; chemistry ; functionalization ; nanostructures |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000241893900013 |
| 公开日期 | 2009-12-08 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/1310]  |
| 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.Qufu Normal Univ, Dept Chem, Shandong 273165, Peoples R China 3.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yongjun,Wang, Zhiguo,Suo, Yourui. Theoretical study on the mechanism for the addition reaction of SiH3 with propylene and acetic acid[J]. journal of physical chemistry a,2006,110(45):12439-12442. |
| APA | Liu, Yongjun,Wang, Zhiguo,&Suo, Yourui.(2006).Theoretical study on the mechanism for the addition reaction of SiH3 with propylene and acetic acid.journal of physical chemistry a,110(45),12439-12442. |
| MLA | Liu, Yongjun,et al."Theoretical study on the mechanism for the addition reaction of SiH3 with propylene and acetic acid".journal of physical chemistry a 110.45(2006):12439-12442. |
入库方式： OAI收割
来源：西北高原生物研究所
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