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0011512664
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note
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Because of computational limitations we could not examine the effect of bulk solvent on solvated models (SCRF calculation). We found, however, for nonsolvated models that the polarity has an effect of less than a few kcal/mol.
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0011515122
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note
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The endo series of isomeric transition states stands at the slightly higher energy level than the exo series at the B3LYP/321AS level.
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35
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0011512665
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note
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6 atom was used as an internal standard, assuming that its isotopic composition is not subject to KIE.
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36
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0011518069
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note
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The calculations of C KIEs for the exo and endo series of TS-IVa and TS-Vd are based on the exo series of the Cu(III) complex, which must be in mobile equilibrium with the endo series.
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37
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0011515123
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note
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C, which mainly determines the KIEs, is larger than other vibration modes, as shown in Bigeleisen - Mayer's equation.
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40
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0011418119
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note
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13C NMR chemical shift.
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46
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0011502936
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3D structures and coordinates are available at: http://www.chem.s.u-tokyo.ac.jp/~common/Theo/Solv/title.
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