Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical
文献类型：期刊论文
| 作者 | Wang Bing-Xing; Li, Wang |
| 刊名 | chinese journal of structural chemistry
 |
| 出版日期 | 2007 |
| 卷号 | 26期号:6页码:695-702 |
| 关键词 | bond dissociation enthalpies B3LYP 1-chloroethane hydroxyl radical reaction mechanism |
| 产权排序 | 1;1 |
| 通讯作者 | 王利 |
| 英文摘要 | the reaction mechanism of 1-chloroethane with hydroxyl radical has been investigated by using density functional theory (dft) b3lyp/6-31g (d, p) method. all bond dissociation enthalpies were computed at the same theoretical level. it was found that hydrogen abstraction pathway is the most favorable. there are two hydrogen abstraction pathways with activation barriers of 0.630 and 4.988 kj/mol, respectively, while chlorine abstraction pathway was not found. it was observed that activation energies have a more reasonable correlation with the reaction enthalpy changes (delta h-r) than with bond dissociation enthalpies (bde). |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, inorganic & nuclear ; crystallography |
| 研究领域[WOS] | chemistry ; crystallography |
| 关键词[WOS] | bond-dissociation enthalpies ; rate constants ; n-h ; c-h ; ionization-potentials ; substituted anilines ; hydrogen abstraction ; activation-energies ; ab-initio ; oh |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000247676400015 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/99197]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Liaoning 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang Bing-Xing,Li, Wang. Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical[J]. chinese journal of structural chemistry,2007,26(6):695-702. |
| APA | Wang Bing-Xing,&Li, Wang.(2007).Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical.chinese journal of structural chemistry,26(6),695-702. |
| MLA | Wang Bing-Xing,et al."Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical".chinese journal of structural chemistry 26.6(2007):695-702. |
入库方式： OAI收割
来源：大连化学物理研究所
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