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题名: Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters
作者: Zhang, BL;  Cai, Y;  Mou, XL;  Lou, NQ;  Wang, XY
刊名: CHEMICAL PHYSICS
发表日期: 2002-07-01
卷: 280, 期:3, 页:229-238
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The multiphoton ionization of the hydrogen-bonded clusters N,N-dimethylformamide-(methanol)(n) (DMF-(CH3OH)(n)) was studied using a time-of-flight mass spectrometer at the wavelengths of 355 and 532 nm. At both wavelengths, a series of protonated DMF-(CH3OH)(n)H+ ions was obtained. The clusters were also investigated by density functional theory B3LYP method in conjunction with basis sets 6-31+G(d,p) and 6-311+G(2d,p). Equilibrium geometries of both neutral and ionic DMF-CH3OH clusters, and dissociation channels and dissociation energies of the ionic clusters are presented. The results show that when DMF-CH3OH is vertically ionized and dissociated, DMFH+ and CH3O are the dominant products via proton transfer reaction. A high energy barrier makes another channel corresponding to the production of DMFH+ and CHOH disfavored. In the DMF-(CH3OH)H+ ion, the proton prefers to link with the O atom of DMF molecule. Variation of atomic charges during proton transfer in hydrogen bond of the protonated cluster DMF-(CH3OH)H+ ion is also discussed. (C) 2002 Elsevier Science B.V. All rights reserved.
关键词[WOS]: ELECTRON-IMPACT IONIZATION ;  METHANOL CLUSTERS ;  PROTON-TRANSFER ;  X-RAY ;  FORMAMIDE ;  COMPLEXES ;  WATER ;  DECOMPOSITION ;  SCATTERING ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000176721000003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139058
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:
Zhang, BL,Cai, Y,Mou, XL,et al. Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters[J]. CHEMICAL PHYSICS,2002,280(3):229-238.
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