Reaction of methyl alcohol with thionyl chloride in solution
文献类型：期刊论文
| 作者 | Zhang Cheng-Gen; Li Wenzu; Huang Ming-Bao |
| 刊名 | Acta physico-chimica sinica
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 23期号:3页码:399-403 |
| 关键词 | B3lyp Scipcm model Ch3oh+socl2 reaction Solvent effect Configuration conversion |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/pku.whxb20070322 |
| 通讯作者 | Huang ming-bao(mbhuang1@gucas.ac.cn) |
| 英文摘要 | Reaction of ch3oh with socl2 producing ch3cl and so2 in two nonpolar (epsilon<15) and two polar (epsilon>15) solvents was studied using the b3lyp method and the scipcm model of the scrf theory for simulating solution effects. the reaction process consists of reaction (1) and reaction (2) with ch3os(o)cl being a product of reaction (1) and the reactant of reaction (2). reaction (2) has front-side substitution (via transition state ts3f) and back-side substitution (ionization of ch3os(o)cl followed by substitution via transition state ts3b) mechanisms. the calculations predicted that in gas phase and in the four solvents reactions (1) and (2) were exothermic and reaction (1) had the same reaction path (ts1 -> im1 -> ts2). the calculations indicated that reaction (2) experienced very strong effects of solvent. in gas phase and in nonpolar solvents the front-side substitution was favored over the back-side substitution since ts3f is lower in energy than the (ch3oso++cl-) ion pair (im2); and in polar solvents the back-side substitution was favored over the front-side substitution since im2 and ts3b are lower in energy than ts3f. |
| WOS关键词 | SOLVENT ; IONIZATION ; DENSITY |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000245164200022 |
| 出版者 | PEKING UNIV PRESS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2381785 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Huang Ming-Bao |
| 作者单位 | 1.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.YantaiUniv, Sci & Engn Coll Chem & Biol, Yantai 264005, Shandong Prov, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Cheng-Gen,Li Wenzu,Huang Ming-Bao. Reaction of methyl alcohol with thionyl chloride in solution[J]. Acta physico-chimica sinica,2007,23(3):399-403. |
| APA | Zhang Cheng-Gen,Li Wenzu,&Huang Ming-Bao.(2007).Reaction of methyl alcohol with thionyl chloride in solution.Acta physico-chimica sinica,23(3),399-403. |
| MLA | Zhang Cheng-Gen,et al."Reaction of methyl alcohol with thionyl chloride in solution".Acta physico-chimica sinica 23.3(2007):399-403. |
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来源：中国科学院大学
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