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

Research output: Contribution to journalArticleResearchpeer-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 languageEnglish
Pages (from-to)2353-2358
JournalCanadian Journal of Chemistry
Volume64
Issue number12
DOIs
Publication statusPublished - 1 Jan 1986

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