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Abstract by Kayla Bixler

Personal Infomation


Presenter's Name

Kayla Bixler

Degree Level

Undergraduate

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

Quasiclassical Direct Dynamics and Analysis Tools for Cyclopentadiene-Tetrafluoroethylene Cycloaddition

Abstract

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.