Animations of intrinsic reaction coordinates for pericyclic and pseudopericyclic reactions, including valley-ridge inflection points

COMP 95

David M. Birney, Hui Zhou, and Srirangam V. Addepalli. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409-1061
Ab initio and density functional theory calculations have been used in our laboratory to locate transition states for a variety of pericyclic and pseudopericyclic reactions. Animations of intrinsic reaction coordinate calculations have been used to confirm that the reactions connect to the appropriate minima or transition states, the latter via valley-ridge inflection points. The animations also highlight the differences between pericyclic and pseudopericyclic processes and are used to visualize relatively flat potential energy surfaces. Animations presented will include ketene [2+2] and [4+2] cycloadditions and deazetizations.