The formation of the tropylium ion, C7H7+, in the mass spectrum of toluene is a chemical process that has been studied extensively in the past. The advances in computational power of personal computers have made the investigation of the pathway to form this ion and its subsequent decomposition feasible at a fairly high level of theory. The calculations that we performed were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms reported in the literature, and in addition new areas are explored in the report.
","abstract_html":"<p>The formation of the tropylium ion, C<sub>7</sub>H<sub>7</sub><sup>+</sup>, in the mass spectrum of toluene is a chemical process that has been studied extensively in the past. The advances in computational power of personal computers have made the investigation of the pathway to form this ion and its subsequent decomposition feasible at a fairly high level of theory. The calculations that we performed were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms reported in the literature, and in addition new areas are explored in the report.</p>","abstract_has_math":false,"creators":["Bullins, Kenneth Wayne"],"institution":null,"degree_name":"MS (Master of Science)","degree_level":"Thesis - unrestricted","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2005,"date_issued":"2005-08-16T07:00:00Z","date_published":"2005-08-16T07:00:00Z","updated_at":"2026-07-24T02:19:43Z","subjects":["DFT","HF","Ab initio Calculation","PES","Benzylium Ion","Tropylium Ion","Chemistry","Physical Sciences and Mathematics"],"languages":[],"rights":["Copyright by the authors."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://dc.etsu.edu/etd/1044","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Bullins, Kenneth Wayne"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.issued","label":"Date","values":["2005-08-16T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis - unrestricted"]},{"key":"thesis:degree_name","label":"Degree Name","values":["MS (Master of Science)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["DFT","HF","Ab initio Calculation","PES","Benzylium Ion","Tropylium Ion","Chemistry","Physical Sciences and Mathematics"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["Copyright by the authors."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://dc.etsu.edu/context/etd/article/2201/viewcontent/BullinsK080905f.pdf","https://dc.etsu.edu/etd/1044"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The formation of the tropylium ion, C7H7+, in the mass spectrum of toluene is a chemical process that has been studied extensively in the past. The advances in computational power of personal computers have made the investigation of the pathway to form this ion and its subsequent decomposition feasible at a fairly high level of theory. The calculations that we performed were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms reported in the literature, and in addition new areas are explored in the report.
"]},{"key":"dc:title","label":"Title","values":["Potential Energy Surface around the Tropylium Ion."]}]}],"canonical_facts":{"dc:creator":["Bullins, Kenneth Wayne"],"dc:date.issued":["2005-08-16T07:00:00Z"],"dc:description.abstract":["The formation of the tropylium ion, C7H7+, in the mass spectrum of toluene is a chemical process that has been studied extensively in the past. The advances in computational power of personal computers have made the investigation of the pathway to form this ion and its subsequent decomposition feasible at a fairly high level of theory. The calculations that we performed were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms reported in the literature, and in addition new areas are explored in the report.
"],"dc:identifier":["https://dc.etsu.edu/context/etd/article/2201/viewcontent/BullinsK080905f.pdf","https://dc.etsu.edu/etd/1044"],"dc:rights":["Copyright by the authors."],"dc:subject":["DFT","HF","Ab initio Calculation","PES","Benzylium Ion","Tropylium Ion","Chemistry","Physical Sciences and Mathematics"],"dc:title":["Potential Energy Surface around the Tropylium Ion."],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis - unrestricted"],"thesis:degree_name":["MS (Master of Science)"]},"updated_at":"2026-07-24T02:19:43Z"}