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note
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Of course, solvation may be particularly important for studying the real organolithium species. For example, the ΔS of solvated lithio derivatives of 2-phenyl-1,3-dithiane for the axial ⇌ equatorial equilibrium should not be zero. Conformations favoring intramolecular chelation would also require the displacement of one or two solvent molecules by the sulfur atoms and is expected to be entropically favorable.
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23
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1842382020
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note
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Nevertheless, Hartree-Fock minimal basis set calculations consistently estimate the barriers either too high or low. Part of the success of the DFT can be attributed to correlational effects.
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