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38
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78650382109
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Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT,. See the Supporting Information for the complete reference
-
Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT, 2004. See the Supporting Information for the complete reference.
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Pople, J.A.1
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78650403249
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Gaussian 09, Revision A.02; Gaussian, Inc., Wallingford, CT,. See the Supporting Information for the complete reference
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Pople, J.A.1
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0004273229
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v.4.3; Scientific Computing, Manno, Switzerland
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Flükiger, P.; Lüthi, H. P.; Portann, S.; Weber, J. MOLEKEL, v.4.3; Scientific Computing, Manno, Switzerland, 2002-2002.
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MOLEKEL
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Flükiger, P.1
Lüthi, H.P.2
Portann, S.3
Weber, J.4
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42
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78650351064
-
-
4 conformer in both α- and β-anomers; see refs 1d, 4b, and 5
-
4 conformer in both α- and β-anomers; see refs 1d, 4b, and 5.
-
-
-
-
43
-
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78650384949
-
-
1 conformations, the present result does not rule out the possibility that the C6-oxyanion exists to a minor extent in the equilibrium with other conformations
-
1 conformations, the present result does not rule out the possibility that the C6-oxyanion exists to a minor extent in the equilibrium with other conformations.
-
-
-
-
44
-
-
78650360348
-
-
1
-
1.
-
-
-
-
45
-
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34848879539
-
-
Biarnés, X.; Ardévol, A.; Planas, A.; Rovira, C.; Laio, A.; Parrinello, M. J. Am. Chem. Soc. 2007, 129, 10686
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-
-
Biarnés, X.1
Ardévol, A.2
Planas, A.3
Rovira, C.4
Laio, A.5
Parrinello, M.6
-
46
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25444455923
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Ionescu, A. R.; Bérces, A.; Zgierski, M. Z.; Whitfield, D. M.; Nukada, T. J. Phys. Chem. A 2005, 109, 8096
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, vol.109
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-
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Ionescu, A.R.1
Bérces, A.2
Zgierski, M.Z.3
Whitfield, D.M.4
Nukada, T.5
-
49
-
-
78650402735
-
-
α
-
α.
-
-
-
-
50
-
-
78650337681
-
-
LG, indicating that the C4-oxyanion is not an equilibrium species
-
LG, indicating that the C4-oxyanion is not an equilibrium species.
-
-
-
-
51
-
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78650336012
-
-
Iβ
-
Iβ.
-
-
-
-
52
-
-
78650316856
-
-
0‡ value is only approximately estimated in solution
-
0‡ value is only approximately estimated in solution.
-
-
-
-
53
-
-
70349152670
-
-
Hou, D.; Taha, H. A.; Lowary, T. L. J. Am. Chem. Soc. 2009, 131, 12937
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J. Am. Chem. Soc.
, vol.131
, pp. 12937
-
-
Hou, D.1
Taha, H.A.2
Lowary, T.L.3
-
55
-
-
78650353127
-
-
1β. This is because not only the CT from the O5 but those from the nucleophilic oxygen and the leaving group also affect the charge of the C1
-
1β. This is because not only the CT from the O5 but those from the nucleophilic oxygen and the leaving group also affect the charge of the C1.
-
-
-
-
56
-
-
78650319245
-
-
The HOMO- n represents the n th MO counting from the HOMO toward the low-energy direction
-
The HOMO- n represents the n th MO counting from the HOMO toward the low-energy direction.
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