20th Annual Student Research Conference
Science
Determining the Existence of Bicyclo[4.1.0]heptatriene With Atom-Centered Density Matrix Propagation
Kathleen E. Warrington
Dr. Eric V. Patterson, Faculty Mentor
It has been found that cycloheptatetraene is the only product observed upon ring expansion of phenylcarbene. It is thought that bicyclo[4.1.0]heptatriene may exist as an intermediate in this reaction, but, this molecule has never been detected experimentally. Previous computational results indicate that bicyclo[4.1.0]heptatriene does form during the reaction, but due to a low energy barrier to continued reaction, it remains undetected. This ring expansion process will be reexamined using atom-centered density matrix propagation (ADMP), a computational method that allows a reaction pathway to be followed as a function of time. The results from the current work may provide a more accurate representation of the reaction, and the implications for the existence of bicyclo[4.1.0]heptatriene will be discussed.
Keywords: computational, reaction pathway, density-matrix, quantum mechanics, ADMP, bicycloheptatriene, energy barrier, kinetics
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 12-5
Location: VH 1212
Time: 9:15 am