solvation

Hydrogen bonding as a clustering agent in protic ionic liquids: like-charge vs opposite-charge dimer formation

The local structure of a series of homologous protic ionic liquids (PILs) is investigated using ab initio computations and ab initio-based molecular dynamics. The purpose of this work is to show that in PILs the network of hydrogen bonds may promote like-charge clustering between anionic species. We correlate the theoretical evidence of this possibility with viscosity experimental data. The homologous series of liquids is obtained by coupling choline with amino acid anions and varying the side chain.

Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak CH⋯O and CH⋯π interactions in the liquid state

High resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including π-π stacking and weak hydrogen bonding correlations: C–H⋯O and C–H⋯π.

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