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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title = "Electrostatic interactions as a factor in the determination of the HOMO in the liquid state",

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.",

author = "Marcos, {Enrique Sanchez} and Joaquin Maraver and Ruiz-Lopez, {Manuel F.} and Juan Bertran",

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AU - Marcos, Enrique Sanchez

AU - Maraver, Joaquin

AU - Ruiz-Lopez, Manuel F.

AU - Bertran, Juan

PY - 1986/1/1

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N2 - 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.

AB - 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.

U2 - 10.1139/v86-388

DO - 10.1139/v86-388

M3 - Article

VL - 64

SP - 2353

EP - 2358

JO - Canadian Journal of Chemistry

JF - Canadian Journal of Chemistry

SN - 0008-4042

IS - 12

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