| Abstract
| - A detailed ab initio and density functional study of the Boulton−Katritzky rearrangement is presented.Two different reaction paths for the rearrangement of 4-nitrobenzofuroxan were investigated at the RHF, MP2,MP4(SDQ), B3-LYP, and BH&H-LYP levels, with further energy refinements using coupled-cluster theory(CCSD and CCSD(T)). Electron correlation effects appear to be extremely important both for geometries andfor relative energies. All methods indicate a one-step mechanism. In agreement with experimental results, arecently discussed tricyclic intermediate could not be found.
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