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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
2020
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume124Issue:27Pages:5590-5598
Subtype期刊论文
AbstractThe 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.
KeywordQUADRATIC CONFIGURATION-INTERACTION GENERALIZED GRADIENT APPROXIMATION VAPOR-PHASE HYDROCHLORINATION CATALYTIC-ACTIVITY CO OXIDATION PHOTOELECTRON-SPECTROSCOPY DENSITY FUNCTIONALS AEROBIC OXIDATION CARBON-DIOXIDE BASIS-SETS
DOI10.1021/acs.jpca.0c03746
Indexed BySCI ; EI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33084
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
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.
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