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 Au₂^–)

Abstract

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 1,2The 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.

The additional nitrogen atom breaks the uranyl structure: a combined photoelectron spectroscopy and theoretical study of NUO2−

“…The experiments were carried out using photoelectron spectroscopy (PES) apparatus equipped with a laser vaporization cluster source and a time-of-flight mass spectrometer. The apparatus has been elaborated elsewhere, 24 and an outline is briefly provided below. NUO 2 À was generated by laser vaporization of a uranium target in the presence of a mixed carrier gas (5% N 2 O + 95% He) at 20 atm.…”

Probing the electronic structure and Au–C bonding in AuC2nH (n = 4–7) using photoelectron imaging spectroscopy and quantum chemical calculations

“…The experiment was performed using an in-house instrument with a laser vaporization source, and a time-of-flight mass spectrometer coupled with a VMI spectrometer. The apparatus has been described in detail elsewhere, 20 and only a brief outline is given below. A series of AuC 2 n H ( n = 4–7) anion species were produced from the laser vaporization process in a supersonic expansion of the He (99%) carrier gas carrying traces of acetylene (CH CH) (1%) at 10 atm.…”

A combined photoelectron-imaging spectroscopic and theoretical investigation on the electronic structure of the VO2H anion

“…The experiment was performed using a home-built instrument with a laser vaporization source, a time-of-flight mass spectrometer coupled with velocity-map imaging (VMI) spectrometer. The apparatus have been described in detail elsewhere, 31 and only a brief outline is given below. The VO 2 − and VO 2 H − anions were produced from the laser vaporization process in a supersonic expansion of the Ar/He (5%/95%) carrier gas carrying traces of ethanol at 6 atm.…”