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题名: Hydrogen bonding in microsolvation: photoelectron imaging and theoretical studies on Au-x(-)-(H2O)(n) and Au-x(-)-(CH3OH)(n) (x=1, 2; n=1, 2) complexes
作者: Wu, Xia1;  Tan, Kai2, 3;  Tang, Zichao1;  Lu, Xin2, 3
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2014
DOI: 10.1039/c3cp51851e
卷: 16, 期:10, 页:4771-4777
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: We have combined photoelectron velocity-map imaging (VMI) spectroscopy and theoretical calculations to elucidate the geometry and energy properties of Au-x(-)(Solv)(n) clusters with x = 1, 2; n = 1, 2; and Solv = H2O and CH3OH. Besides the blue-shifted vertical electron detachment energies (VDEs) of the complexes Au-1,2(-)(Solv)(n) with the increase of the solvation number (n), we independently probed two distinct Au-1,2(-)(CH3OH)(2) isomers, which combined with MP2/aug-cc-pVTZ(pp) calculations represent a competition between O. . .H-O hydrogen bonds (HBs) and Au. . .H-O nonconventional hydrogen bonds (NHBs). Complementary calculations provide the total binding energies of the low-energy isomers. Moreover, the relationship between the total binding energies and total VDEshift is discussed. We found that the Au-1,2(-) anions exhibit halide-analogous behavior in microsolvation. These findings also demonstrate that photoelectron velocity map imaging spectroscopy with the aid of the ab initio calculations is an effective tool for investigating weak-interaction complexes.
关键词[WOS]: MOLECULAR-OXYGEN ;  BINARY COMPLEXES ;  CLUSTERS ;  SPECTROSCOPY ;  BR ;  CL ;  WATER ;  SOLVATION ;  AU ;  SPECTROMETER
语种: 英语
WOS记录号: WOS:000332393200037
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145682
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
2.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
3.Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

Recommended Citation:
Wu, Xia,Tan, Kai,Tang, Zichao,et al. Hydrogen bonding in microsolvation: photoelectron imaging and theoretical studies on Au-x(-)-(H2O)(n) and Au-x(-)-(CH3OH)(n) (x=1, 2; n=1, 2) complexes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(10):4771-4777.
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