Potential Energy Surface around the Tropylium Ion.

<p>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.</p>

Name thesis:degree_name

MS (Master of Science)

Level thesis:degree_level

Thesis - unrestricted

Discipline thesis:degree_discipline

Chemistry

Year dc:date.issued

2005

Author dc:creator

• Bullins, Kenneth Wayne

• DFT
• HF
• Ab initio Calculation
• PES
• Benzylium Ion
• Tropylium Ion
• Chemistry
• Physical Sciences and Mathematics

Statement dc:rights

• Copyright by the authors.

Repository record dc:identifier

https://dc.etsu.edu/etd/1044

OAI identifier oai:identifier

oai:dc.etsu.edu:etd-2201