The interaction between hydronium ion and several crown ethers was studied via conductometry in nitromethane at 25 °C and 1H-NMR techniques. The stabilities of the resulting 1:1 complexes were determined from the conductance data and found to vary in the order DC18C6 > 18C6 > DB30C10 > DB24C8 > DB18C6 > ~B15C5 > DB21C7. For the first time, evidences for the formation of a 2:1 san...

The surface affinity of the hydronium ion in water is investigated with umbrella sampling and classical molecular dynamics simulations, in which the system is described with the effective fragment potential (EFP). The solvated hydronium ion is also explored using second order perturbation theory for the hydronium ion and the empirical TIP5P potential for the waters. Umbrella sampling is used to...

A multiscale simulation is presented to study the proton-conducting polyelectrolyte membrane Nafion for a fuel cell. Firstly, the mesoscopic structure of the hydrated Nafion membrane was predicted by dissipative particle dynamics simulation. In this method, a molecular structure is represented using a coarse-grained model, and the interaction parameters are estimated by calculating the energy o...

A theory is presented which allows us to quantitatively calculate the excess surface tension of acid solutions. The H, in the form of hydronium ion, is found to be strongly adsorbed to the solution-air interface. To account for the electrostatic potential difference measured experimentally, it is necessary to assume that the hydronium ion is oriented with its hydrogens pointing into the bulk wa...

A theory is presented which allows us to quantitatively calculate the excess surface tension of acid solutions. The H(+), in the form of hydronium ion, is found to be strongly adsorbed to the solution-air interface. To account for the electrostatic potential difference measured experimentally, it is necessary to assume that the hydronium ion is oriented with its hydrogens pointing into the bulk...

The dehydration of alcohols is involved in many organic conversions but has to overcome high free-energy barriers in water. Here we demonstrate that hydronium ions confined in the nanopores of zeolite HBEA catalyse aqueous phase dehydration of cyclohexanol at a rate significantly higher than hydronium ions in water. This rate enhancement is not related to a shift in mechanism; for both cases, t...

Tandem carbenoid generation, ylide formation and [2,3]-rearrangement is a powerful method for the construction of bicyclic and linearly fused tricyclic systems containing a seven-membered ring.

A sustainable and simple Au(I) catalytic system to synthesise 8-oxabicyclo[3.2.1]oct-2-enes and 9-oxabicyclo[3.3.1]nona-2,6-dienes from enynol via oxonium/Prins-type cyclization is described. The key advantages of this reaction are selectivity, good functional group tolerance and a new approach for synthesis of oxabicyclic and oxatricyclic systems.

Nanochannel ion transport is known to be governed by surface charge at low ionic concentrations. In this paper, we show that this surface charge is typically dominated by hydronium ions arising from dissolution of ambient atmospheric carbon dioxide. Taking the hydronium ions into account, we model the nanochannel conductance at low salt concentrations and identify a conductance minimum before s...