Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
8-2005
Committee Chair or Co-Chairs
Thomas T. S. Huang
Committee Members
Scott J. Kirkby, Hamid S. Kasmai
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.
Document Type
Thesis - unrestricted
Recommended Citation
Bullins, Kenneth Wayne, "Potential Energy Surface around the Tropylium Ion." (2005). Electronic Theses and Dissertations. Paper 1044. https://dc.etsu.edu/etd/1044
Copyright
Copyright by the authors.