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Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters
Zhang, BL; Cai, Y; Mou, XL; Lou, NQ; Wang, XY
刊名CHEMICAL PHYSICS
2002-07-01
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
关键词[WOS]ELECTRON-IMPACT IONIZATION ; METHANOL CLUSTERS ; PROTON-TRANSFER ; X-RAY ; FORMAMIDE ; COMPLEXES ; WATER ; DECOMPOSITION ; SCATTERING ; DYNAMICS
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.
语种英语
WOS记录号WOS:000176721000003
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139058
专题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
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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.
APA Zhang, BL,Cai, Y,Mou, XL,Lou, NQ,&Wang, XY.(2002).Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters.CHEMICAL PHYSICS,280(3),229-238.
MLA Zhang, BL,et al."Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters".CHEMICAL PHYSICS 280.3(2002):229-238.
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