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题名: Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water
作者: Mu, XL;  Jin, YL;  Wang, XY;  Lou, NQ
关键词: NMF-water clusters ;  ab inito calculations ;  proton transfer
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-06-01
卷: 17, 期:3, 页:241-248
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 N-methylformamide(NMF)-water clusters were studied by ab inito calculations at MP2/6-31 + G** and MP2/6-311 ++ G(d, p) levels. The equilibrium geometries and the dissociation channels and dissociation energies of both neutral and ionic NMF-H2O clusters are presented. For N-methylformamide, cis-form has lower energy than trans-form. In NMFH+, the proton prefers to link with the O atom of N-methylformamide. The results show that both cis- and trans- form of NMF can form a linear hydrogen bond with water. Although the energy of trans-NMF is higher than cis-NMF, trans-form exits more stably because it can form a double hydrogen bond with water. After the ionization of the NMF-H2O cluster, both the cis- and the trans-form will produce protonated products.
关键词[WOS]: MOLECULAR-DYNAMICS ;  DIFFRACTION EXPERIMENTS ;  AQUEOUS-SOLUTIONS ;  GAS-PHASE ;  FORMAMIDE ;  LIQUID ;  AMIDES ;  N,N-DIMETHYLFORMAMIDE ;  METHYLACETAMIDE ;  ABINITIO
语种: 英语
WOS记录号: WOS:000222521100004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139533
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

Recommended Citation:
Mu, XL,Jin, YL,Wang, XY,et al. Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(3):241-248.
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