Molecular Orbital Calculations on Electrophilic Aromatic Substitution
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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