Molecular Orbital Calculations on Electrophilic Aromatic Substitution
type: CreativeWork
description: While much emphasis has beer given to the use of molecular orbital calculations to calculate the energy of molecules, little has been achieved toward using molecular orbital theory on a dynamically changing system such as a chemical reaction. | The purpose of this work was to devise a method for calculating the energy at any given point during the course of an electrophilic aromatic substitution reaction. Although the calculations were made using a proton as an electrophile, the method should be applicable to other electrophiles with only slight modification. A modification of the Pariser-Parr-Pople technique was applied to aromatic species such as benzene and substituted benzenes. The intermediate utilized in the present calculations is a modification and utilizes the most advantageous aspects of previously proposed intermediates.
abstract: While much emphasis has beer given to the use of molecular orbital calculations to calculate the energy of molecules, little has been achieved toward using molecular orbital theory on a dynamically changing system such as a chemical reaction. | The purpose of this work was to devise a method for calculating the energy at any given point during the course of an electrophilic aromatic substitution reaction. Although the calculations were made using a proton as an electrophile, the method should be applicable to other electrophiles with only slight modification. A modification of the Pariser-Parr-Pople technique was applied to aromatic species such as benzene and substituted benzenes. The intermediate utilized in the present calculations is a modification and utilizes the most advantageous aspects of previously proposed intermediates.
author: Harris, Charles Minty
language: en_US
date published: 1971
date modified: 2026-07-24T01:51:52Z
provider: Creighton University
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Creighton University

PropertyValue
property ID: Handle
value: http://hdl.handle.net/10504/113137