Ab initio study of the catalytic effect of solvent molecule in intramolecular hydrogen transfer in formamide and its derivatives
文献类型：期刊论文
| 作者 | Jin, YL; Mu, XL; Zhang, BL; Wang, XY |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2003-12-01 |
| 卷号 | 16期号:6页码:445-454 |
| 关键词 | formamide catalytic effect hydrogen transfer |
| 英文摘要 | the intramolecular hydrogen transfer of formamide and its derivatives in the presence of water, ammonia, methanol and hydrogen fluoride was studied by the hybrid functional method (b3lyp) in conjunction with 6-311++g** basis set, and the progress of proton transfer in the presence of water, ammonia, methanol and hydrogen fluoride was focused. the energy barriers for formamide<---->formamidic acid isomerization were reduced when it was catalyzed with a solvent molecules (water, ammonia, methanol or hydrogen fluoride). the catalytic effect of different solvent molecules to formamide, n-methyl formamide and n,n-methyl formamide was different. among the four molecules, the catalytic effect of hydrogen fluoride was most effective. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | gas-phase ; microwave-spectrum ; proton-transfer ; hartree-fock ; acid ; tautomerization ; complexes |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000187736800004 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138284]  |
| 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, Dalian 116023, Peoples R China 2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jin, YL,Mu, XL,Zhang, BL,et al. Ab initio study of the catalytic effect of solvent molecule in intramolecular hydrogen transfer in formamide and its derivatives[J]. chinese journal of chemical physics,2003,16(6):445-454. |
| APA | Jin, YL,Mu, XL,Zhang, BL,&Wang, XY.(2003).Ab initio study of the catalytic effect of solvent molecule in intramolecular hydrogen transfer in formamide and its derivatives.chinese journal of chemical physics,16(6),445-454. |
| MLA | Jin, YL,et al."Ab initio study of the catalytic effect of solvent molecule in intramolecular hydrogen transfer in formamide and its derivatives".chinese journal of chemical physics 16.6(2003):445-454. |
入库方式： OAI收割
来源：大连化学物理研究所
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