Electrostatic interactions as a factor in the determination of the HOMO in the liquid state

Enrique Sanchez Marcos; Joaquin Maraver; Manuel F. Ruiz-Lopez; Juan Bertran

doi:10.1139/v86-388

Electrostatic interactions as a factor in the determination of the HOMO in the liquid state

Enrique Sanchez Marcos, Joaquin Maraver, Manuel F. Ruiz-Lopez, Juan Bertran

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

14 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2353-2358
Journal	Canadian Journal of Chemistry
Volume	64
Issue number	12
DOIs	https://doi.org/10.1139/v86-388
Publication status	Published - 1 Jan 1986

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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

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