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题名: Ab initio study of the catalytic effect of solvent molecule in intramolecular hydrogen transfer in formamide and its derivatives
作者: Jin, YL;  Mu, XL;  Zhang, BL;  Wang, XY
关键词: formamide ;  catalytic effect ;  hydrogen transfer
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-12-01
卷: 16, 期:6, 页:445-454
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: GAS-PHASE ;  MICROWAVE-SPECTRUM ;  PROTON-TRANSFER ;  HARTREE-FOCK ;  ACID ;  TAUTOMERIZATION ;  COMPLEXES
语种: 英语
WOS记录号: WOS:000187736800004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138284
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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