Molecular jet study of van der Waals complexes of flexible molecules: n-Propyl benzene solvated by small alkanesa)

A combination of atom–atom potential calculations and experimental molecular jet spectroscopic studies is used to elucidate the geometry and binding energy of n-propyl benzene/methane, ethane, and propane clusters. Two color time-of-flight mass spectroscopy data and calculations are presented for both trans and gauche configurations of n-propyl benzene with up to three hydrocarbon molecules of solvation. Cluster shifts and geometry are treated in detail for the observed and calculated systems. Solvation, as observed in the clusters, seems to have little effect on the geometry of the solute in this instance. Alkyl chain motion is also discussed for the n-propyl benzene isolated molecule.