ORGN 120 |
| Bromonitrosulfolene undergoes the rearrangement and disproportionation reaction called the Halogen Dance under unusually mild conditions. Our previous NMR studies have shown the isomer labeled 1 rearranges into the more reactive 2 before further reaction. Our computational studies have shown ionization to form the nitrosulfolene anion and bromo-DMSO cation as the lowest energy path to rearrangement. Our current computational investigations have focused on the details of the first and second steps. We have found structures of encounter and departure complexes from gas-phase calculations. These structures were used as starting points for the transition state search. The results of these investigations and our preliminary results from the remaining steps in the reaction will be presented and discussed.
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Process R&D, Physical Organic Chemistry, Heterocycles, Aromatics, Metal-Mediated Reactions
8:00 PM-10:00 PM, Sunday, March 25, 2007 Hyatt Regency Chicago -- Riverside Center, Poster
Division of Organic Chemistry |
