Prediction of supercritical ethane bulk solvent densities for pyrazine solvation shell average occupancy by 1, 2, 3, and 4 ethanes: Combined experimental and ab initio approach

Report of the experimental UV absorbance behavior of the supercritical ethane-pyrazine system, the quantum-chemically determined structures for pyrazine and ethanes, the computed transition energies, predictions of the supercritical ethane densities and a two-dimensional computational probe of the pyrazine-ethane potential surface is illustrated. The combination of experiment and computation allows prediction of supercritical ethane bulk densities at which the pyrazine primary solvation shell contains an average of one, two, three, and four ethane molecules.