Density functional and multiphoton ionization studies of N,N-dimethylformamide-(methanol)(n) clusters

	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
卷号	280 期号:3 页码:229-238
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000176721000003
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/139058]
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	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.