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Abstract by Ryan Carlsen

Personal Infomation


Presenter's Name

Ryan Carlsen

Degree Level

Doctorate

Co-Authors

Alex Daniels

Abstract Infomation


Department

Chemistry and Biochemistry

Faculty Advisor

Daniel Ess

Title

DFT and Direct Dynamics of Cyclopentadiene-Tetrafluoroethylene Cycloaddition

Abstract

Cycloaddition of cyclopentadiene and tetrafluoroethylene froms a mixture of 6,6,7,7-tetrafluorobicyclo[3.2.0]hept-2-ene ([2+2] cycloadduct) and 5,5,6,6-tetrafluorobicyclo[2.2.1]hept-2-ene ([4+2] cycloadduct).  Spin-projected DFt calculations performed at the M062x/Def2TZVP level suggest competition between concerted and diradical pathways.  The diradical pathway is complex and can lead to both [2+2]and [4+2] cycloadducts.  Direct dynamics calculations show that some intermediates are skipped, but dynamics do not significantly alter reaction selectivity.  Experiments measured the [2+2] to [4+2] product ration to verify our predictions.