17th Annual Student Research Conference
Science
Ab Initio Molecular Dynamics on the Phenylcarbene Rearrangement
Sarah M. Dorn
Dr. Eric V. Patterson, Faculty Mentor
Atom-centered density matrix propagation (ADMP) molecular dynamics was used at the mPW1PW91/6-31G* level of theory to study the formation of cycloheptatetraene from phenylcarbene. The previously determined potential energy surface indicates that bicyclo[4.1.0]heptatriene is a likely intermediate, but questions remain regarding the lifetime of this proposed structure. All calculations were started at the transition state structure previously determined to connect phenylcarbene and bicyclo[4.1.0]heptatriene. The reaction was allowed 212,482 microHartrees of kinetic energy, corresponding to experimental photolysis conditions. Two hundred random trajections were each integrated over 400 femtoseconds. Analysis of the results will provide lifetime data for the involved species and will lead to a better understanding of this rearrangement.
Keywords: Phenylcarbene, Ab Initio, computations, microHartrees, potential energy, trajections, bicylic, cycloheptatetraene
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 23-1
Location: VH 1432
Time: 10:00