Physical Sciences and Mathematics Commons^™

Potential Energy Surface Around The Tropylium Ion., Kenneth Wayne Bullins

Electronic Theses and Dissertations

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 …