Molecular jet study of the solvation of benzene by methane, ethane, and propane

Abstract

Two color time of flightmass spectroscopy studies of benzene solvated by methane, ethane, and propane in a molecular jet have been carried out. Absorption has been characterized for both the 00 0 and 61 0 transitions of benzene (alkane) x (x=1,2,3...). Atom–atom exponential‐6 potentials have been employed to calculate cluster geometry and binding energy. Comparisons between calculations and experiments allow the identification of specific configurations for the cluster spectroscopic transitions. Cluster spectral shifts can also be identified and a correlation between the size of the cluster red shift and geometry has been developed. The closer the solvent is to the aromatic π system of the ring, the larger the red shift. Relative intensity data for different clusters has led to a clarification of cluster nucleation. Most clusters are formed by the interaction of solvent dimers or larger species with a solute molecule.