Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))

doi:10.1021/acs.jpca.0c03746

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	Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))
	Wang, YT ; Han, CC ; Fei, ZJ ; Dong, CW ; Liu, HT
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2020
卷号	124 期号:27 页码:5590-5598
关键词	QUADRATIC CONFIGURATION-INTERACTION GENERALIZED GRADIENT APPROXIMATION VAPOR-PHASE HYDROCHLORINATION CATALYTIC-ACTIVITY CO OXIDATION PHOTOELECTRON-SPECTROSCOPY DENSITY FUNCTIONALS AEROBIC OXIDATION CARBON-DIOXIDE BASIS-SETS
ISSN号	1089-5639
DOI	10.1021/acs.jpca.0c03746
文献子类	期刊论文
英文摘要	The microsolvation of gold anions in different alcohol solvents is demonstrated by the combination of anion photoelectron spectroscopy and quantum chemical calculations on the Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n = 1-3 for Au-; n = 1 for Au-2(-)). The microsolvation structures of these clusters and their corresponding neutrals are assigned by comparing calculations with experiments. In terms of overall regularity, the increasing solvation number (n) and carbon chain extension both can increase the stability of the anion. When n >= 2, these clusters have low-energy isomers, where conventional hydrogen bonds (HBs) compete with nonconventional HBs (NHBs). NHBs are dominant when n <= 2 and when n is increased, vice versa. Interestingly, a variety of theoretical calculations show that after the hydroxy H atom of the ethanol molecule forms a weak ionic HB with Au-, there are two lowest conformations of ethanol, trans and gauche, which could be coexisting in the molecular beams. Some theoretical methods also suggest that the gauche isomer is more stable than the trans one, which indicates that Au- may exist as a gold gauche effect similar to fluorine.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/33084]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
推荐引用方式 GB/T 7714	Wang, YT,Han, CC,Fei, ZJ,et al. Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2020,124(27):5590-5598.
APA	Wang, YT,Han, CC,Fei, ZJ,Dong, CW,&Liu, HT.(2020).Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-)).JOURNAL OF PHYSICAL CHEMISTRY A,124(27),5590-5598.
MLA	Wang, YT,et al."Probing the Hydrogen Bonding in Microsolvated Clusters of Au-1,2(-)(Solv)(n) (Solv = C2H5OH, n-C3H7OH; n=1-3 for Au-; n=1 for Au-2(-))".JOURNAL OF PHYSICAL CHEMISTRY A 124.27(2020):5590-5598.