Experimental Geometry of the Epoxidation Transition State

摘要

The results here and in our previous observations with the Diels-Alder reaction establish that Becke3LYP DFT calcula- tions provide superior predictions of transition state geometry and isotope effects. We plan to continue to use these calcula- tions in concert with high-precision KIE determinations to gain detailed, experimentally based knowledge or organic transition states.