Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water
文献类型：期刊论文
| 作者 | Li, J; Qu, YQ; Han, KL; Lu, SW; He, GZ |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2006-04-10 |
| 卷号 | 27期号:4页码:708-710 |
| 关键词 | selane triethylamine CPCM solvent effect tetrahydrofuran |
| 英文摘要 | a detailed mechanism for the formation of selane (h2se) from se-co-h2o system in the presence of triethylamine was studied by density functional theory calculations at the b3lyp/6-31g** level. the solvent effect is assessed by the cpcm method at the same level. the calculations suggest that the reaction proceeds through three transition states with energies barriers of 45.4, 8.4 and 19.9 kj/mol in solvent tetrahydrofuran, respectively. the intermediate compound [ ( hoocse-) (.) ( base (.) h+ )] whose stability is close to that of the product, may coexist with amine salt of hydrogen selenide [( hse- ] (.) [ base (.) h+]) and works as a reductant according to the results of theoretical calculations. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | monoxide water |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000236899200029 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140232]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, J,Qu, YQ,Han, KL,et al. Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water[J]. chemical journal of chinese universities-chinese,2006,27(4):708-710. |
| APA | Li, J,Qu, YQ,Han, KL,Lu, SW,&He, GZ.(2006).Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water.chemical journal of chinese universities-chinese,27(4),708-710. |
| MLA | Li, J,et al."Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water".chemical journal of chinese universities-chinese 27.4(2006):708-710. |
入库方式： OAI收割
来源：大连化学物理研究所
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