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 Au₂^–). 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.

中文翻译：

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探索Au1,2-（Solv）n微溶剂团簇中的氢键（Solv = C2H5OH，n-C3H7OH； Au-为n = 1-3； Au2-为n = 1）。

金阴离子在不同醇溶剂中的微溶剂化通过阴离子光电子能谱和量子化学计算结合Au _1-2 ^–（Solv）_n（Solv = C ₂ H ₅ OH，n -C ₃ H ₇ OH;对于Au ^– n = 1-3 ；对于Au ₂ ^–，n = 1 。通过将计算结果与实验结果进行比较，可以确定这些团簇的微溶剂结构及其对应的中性粒子。就总体规律而言，溶剂化数（n）和碳链延伸都可以增加阴离子的稳定性。当Ñ ≥2，这些簇具有低能量的异构体，其中常规的氢键（HBS）与非常规的HBs抗体（NHBs）竞争。NHBs占主导地位时ñ ≤2时ñ被反之亦然增加，副。有趣的是，各种理论计算表明，乙醇分子的羟基氢原子形成有Au弱离子HB后^- ，有乙醇，反式和笨拙的两个最低的构象，这可能在分子束来共存。一些理论方法还表明，gauche异构体比反式更稳定，这表明Au ^–可能以类似于氟的金gauche效应存在。