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

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	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
	Wu, Xia ; Tan, Kai ; Tang, Zichao ; Lu, Xin ; Tan K(谭凯)
刊名	http://dx.doi.org/10.1039/c3cp51851e
	2014
关键词	MOLECULAR-OXYGEN BINARY COMPLEXES CLUSTERS SPECTROSCOPY BR CL WATER SOLVATION AU SPECTROMETER
英文摘要	NSFC [21103186, 21073186, 21273177]; Ministry of Science and Technology of China [2011CB808504]; Chinese Academy of Sciences; 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.
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89468]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	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]. http://dx.doi.org/10.1039/c3cp51851e,2014.
APA	Wu, Xia,Tan, Kai,Tang, Zichao,Lu, Xin,&谭凯.(2014).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.http://dx.doi.org/10.1039/c3cp51851e.
MLA	Wu, Xia,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".http://dx.doi.org/10.1039/c3cp51851e (2014).