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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >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(-))
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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(-))

机译：探测Au-1,2（ - ）（溶液）（溶液C2H5OH，N-C3H7OH，N = 1-3的SOLV = C2H5OH，N-C3H7OH; n = 1的微溶剂簇中的氢键键合。对于AU-2（ - ） ）

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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.
机译：通过阴离子电极能谱和量子化学计算对Au-1,2（ - ）（solv）（n）（solv = c 2 H 5，n-c 3 H 5，n-c 3 H 4，N = 1，对不同醇溶剂中的金阴离子中的微溶剂的微透液化。 -3对于Au-; n = 1用于Au-2（ - ））。通过将计算与实验进行比较来分配这些簇的微透化结构及其相应的中性。就整体规律性而言，升级数量（N）和碳链延伸均可增加阴离子的稳定性。当N> = 2时，这些簇具有低能量异构体，其中常规氢键（HBS）与非常规HBS（NHB）竞争。当n <= 2和n增加时，NHB是主导的，反之亦然。有趣的是，各种理论计算表明，在乙醇分子的羟基H原子形成弱离子Hb之后，乙醇，反式和Gauche存在两种最低构象，其在分子束中可以共存。一些理论方法还表明，Gauche异构体比转晶体更稳定，这表明Au-可能存在与氟相似的金Gauche效果。

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