Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water

	Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water
	Mu, XL; Jin, YL; Wang, XY; Lou, NQ
刊名	chinese journal of chemical physics
	2004-06-01
卷号	17 期号:3 页码:241-248
关键词	NMF-water clusters ab inito calculations proton transfer
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.
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]	molecular-dynamics ; diffraction experiments ; aqueous-solutions ; gas-phase ; formamide ; liquid ; amides ; n,n-dimethylformamide ; methylacetamide ; abinitio
收录类别	SCI
语种	英语
WOS记录号	WOS:000222521100004
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139533]
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Mu, XL,Jin, YL,Wang, XY,&Lou, NQ.(2004).Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water.chinese journal of chemical physics,17(3),241-248.
MLA	Mu, XL,et al."Ab initio study of the hydrogen-bonded clusters of N-methylformamide-water".chinese journal of chemical physics 17.3(2004):241-248.