An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute- solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and ab in itio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.
Marcos, E. S., Maraver, J., Ruiz-Lopez, M. F., & Bertran, J. (1986). Electrostatic interactions as a factor in the determination of the HOMO in the liquid state. Canadian Journal of Chemistry, 64(12), 2353-2358. https://doi.org/10.1139/v86-388