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NMR data consistent with the formation of dimers support our predictions that the mechanism occurs intermolecularly. Full details will be reported in due course.
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All calculations were carried out using the Gaussian 03 program (Frisch, M. J. et al., Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford CT, 2004. Full ref listed in Supporting Information). Geometries were optimized using the hybrid density functional B3LYP with the 6-31G(d) basis set and, in specified cases, B3LYP/6-311+G(d,p). For a detailed description of the computational procedure, see Supporting Information.
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A hindered rotor approximation for rotation of the methyl group in 2 was applied for thermal corrections and entropy calculations. However, it is suspected that strong coupling between rotation of the methyl group and other skeletal vibrations leads to overcorrection of the partition function and, in turn, entropy and free energy. Consequently, the relative energies of 2 do not contain hindered rotor approximations. For a detailed description of the hindered rotor analysis, see Supporting Information.
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