26th Annual Student Research Conference
Computational Studies on the Isomerism of Oxygen-Containing Radical Cations
Michael A. Delcau
Dr. Eric V. Patterson, Faculty Mentor
A computational study examining the mechanism of the reaction of a series of substituted olefin radical cations with molecular oxygen by utilizing density functional theory is under current investigation in the Patterson lab. The relative energies and thermodynamic parameters of the resulting isomerism of the peroxy radical cation products have been calculated by others using the popular B3LYP/6-31G(d) level of density functional theory. However, this level of theory is known to be flawed and the B3LYP results are therefore suspect. Our present goal is to elucidate the formation of the peroxy radical cations, their rearrangement mechanisms and examine the potential energy surface by utilizing a more sophisticated level of density functional theory, M06-2X/6-31+G(d, p). Computations of the relative stabilities of the peroxy radical cations are in progress.
Keywords: computational chemistry, density functional theory , radical cations
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 105-1
Location: MG 2090
Time: 8:00