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- W2009265502 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 and for relative energies. All methods indicate a one-step mechanism. In agreement with experimental results, a recently discussed tricyclic intermediate could not be found." @default.
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- W2009265502 title "A Computational Study on the Reaction Mechanism of the Boulton−Katritzky Rearrangement" @default.
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- W2009265502 doi "https://doi.org/10.1021/ja981720x" @default.
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