Abstract by Kayla Bixler
Chemistry and Biochemistry
Quasiclassical Direct Dynamics and Analysis Tools for Cyclopentadiene-Tetrafluoroethylene Cycloaddition
Organic chemical reactions are generally assumed to follow statistical mechanical models of reactivity and selectivity that correspond to conventional transition state theory. However, in recent years there have been several organic reactions that have been shown to be controlled by post-transition state reaction dynamics. Using our in-house C++ DynSuite code we explored the dynamical reaction pathways for cycloaddition between cyclopentadiene and tetrafluoroethylene. We also created several statistical methods to analyze this large data set.