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.

Grantor dc:publisher

Creighton University

Year dc:date.issued

1971

Author dc:creator

• Harris, Charles Minty

Advisor dc:contributor.advisor

• Klein, Francis M.

Statement dc:rights

• A non-exclusive distribution right is granted to Creighton University and to ProQuest following the publishing model selected above.

Language dc:language.iso

en_US

Handle dc:identifier.uri

http://hdl.handle.net/10504/113137

OAI identifier oai:identifier

oai:cdr.creighton.edu:10504/113137