{"id":{"repo_id":"creighton","oai_identifier":"oai:cdr.creighton.edu:10504/113137"},"canonical_url":"https://search.dev.ndltd.org/etd/creighton/oai:cdr.creighton.edu:10504/113137","repository":{"repo_id":"creighton","name":"Creighton University","base_url":"https://cdr.creighton.edu/server/oai/request"},"display":{"title":"Molecular Orbital Calculations on Electrophilic Aromatic Substitution","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.","abstract_html":"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_has_math":false,"creators":["Harris, Charles Minty"],"institution":"Creighton University","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Klein, Francis M."],"committee_chairs":[],"committee_members":[],"year":1971,"date_issued":"1971","date_published":"1971","updated_at":"2026-07-24T01:51:52Z","subjects":[],"languages":["en_US"],"rights":["A non-exclusive distribution right is granted to Creighton University and to ProQuest following the publishing model selected above."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10504/113137","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Klein, Francis M."]},{"key":"dc:creator","label":"Author","values":["Harris, Charles Minty"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2017-05-23T15:02:51Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2017-05-23T15:02:51Z"]},{"key":"dc:date.issued","label":"Date","values":["1971"]},{"key":"dc:publisher","label":"Institution","values":["Creighton University"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en_US"]},{"key":"dc:rights","label":"Dc Rights","values":["A non-exclusive distribution right is granted to Creighton University and to ProQuest following the publishing model selected above."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10504/113137"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Molecular Orbital Calculations on Electrophilic Aromatic Substitution"]}]}],"canonical_facts":{"dc:contributor.advisor":["Klein, Francis M."],"dc:creator":["Harris, Charles Minty"],"dc:date.accessioned":["2017-05-23T15:02:51Z"],"dc:date.available":["2017-05-23T15:02:51Z"],"dc:date.issued":["1971"],"dc:description.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."],"dc:identifier.uri":["http://hdl.handle.net/10504/113137"],"dc:language.iso":["en_US"],"dc:publisher":["Creighton University"],"dc:rights":["A non-exclusive distribution right is granted to Creighton University and to ProQuest following the publishing model selected above."],"dc:title":["Molecular Orbital Calculations on Electrophilic Aromatic Substitution"],"dc:type":["Thesis"]},"updated_at":"2026-07-24T01:51:52Z"}