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For the 2-MeOH cooperative mode, a stable zwitterionic intermediate could not be located using MP2/6-31G(d). Bakalova, S. M.; Santos, A. G. J. Org. Chem. 2004, 69, 8475-8481. See Supporting Information for MP2 energies for 2-MeOH (cooperative mode) reaction.
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For the 2-MeOH cooperative mode, a stable zwitterionic intermediate could not be located using MP2/6-31G(d). Bakalova, S. M.; Santos, A. G. J. Org. Chem. 2004, 69, 8475-8481. See Supporting Information for MP2 energies for 2-MeOH (cooperative mode) reaction.
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Solvation energies were calculated with CPCM/WAKS models: Takano, Y.; Houk, K. N. J. Chem. Theory Comput. 2005, 1, 70-77.
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Solvation energies were calculated with CPCM/WAKS models: Takano, Y.; Houk, K. N. J. Chem. Theory Comput. 2005, 1, 70-77.
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Cooperative hydrogen bonds can enhance hydrogen bonding by 20%: (a) Steiner, T
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