Molecular Orbital Calculations on Electrophilic Aromatic Substitution
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Authors
Harris, Charles Minty
Issue Date
1971
Volume
Issue
Type
Thesis
Language
en_US
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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.
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Publisher
Creighton University
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