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(a) On weak hydrogen bonds (such as the water dimer) see Energy and Charge Distribution Decomposition; Morokuma, K. J. Chem. Phys. 1971, 55, 1236-1244.
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(c) For a partition to analyze the difference between weak and short strong hydrogen bonds, Remer, L. C; Jensen, J. H. J. Phys. Chem. A 2000, 104, 9266-9275.
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0032804830
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(d) For a partition into charge transfer and resonance assistance, Guerra, C. F.; Bickelhaupt, F. M.; Snijders, J. G. Baerends, E. J. Chem. Eur. J. 1999, 5, 3581-3594.
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0032538767
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For an elegant discussion on the origin of the barrier height, Goez, M.; Heun R. Angew. Chem., Int. Ed. Engl. 1988, 37, 3052-3054.
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Goez, M.1
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0033580290
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Solvation and tunnelling effect further complicate this question. (a) Marx, D.; Tuckerman, M. E.; J.; Hutter, Parinello, M. Nature 1999, 397, 601-604.
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0034718619
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(b) Imura, K.; Ohoyama, H.; Naaman R.; Che, D.-C.; Hashinokuchi, M.; Kasai, T. J. Mol. Struct. 2000, 552, 137-145.
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(a) Vishveshwara, S.; Madhusudhan, M. S.; Maizel, J. V., Jr. Biophysical Chemistry 2001, 89, 105-117.
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Vishveshwara, S.1
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19
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0011162743
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note
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(b) Vishveshwara, S.; Madhusudhan, M. S.; Maizel, J. V., Jr. J. Mol. Struct. 2000, 552, 97-109. It should be noted here that conformational restrictions are not expected to lead to stronger hydrogen bonds, they only act on the barrier height of the proton transfer.
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Vishveshwara, S.1
Madhusudhan, M.S.2
Maizel J.V., Jr.3
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20
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0037016451
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(a) For a recent review on the hydrogen bonding in the solid state, Steiner, T. Angew. Chem. Int. Ed. Engl. 2002, 41, 48-76.
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Steiner, T.1
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0034718625
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For more specific analysis see for instance (b) Harris, T. K.; Zhao, Q.; Mildvan, A.S. J. Mol. Struct. 2000, 552, 97-109.
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Harris, T.K.1
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23
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0001628772
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(d) Madsen, G. K. H.; Wilson, C.; Nymand, T. M.; McIntyre, G. J.; Larsen, F. K. J. Phys. Chem. A 1999, 103, 8684-8690.
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24
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0011241004
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note
-
A slope of 0.5 has been attributed to the equal sharing of the proton between the two basis (ref 4). Different slopes for the linear correlations (b, in eq 2) have been obtained for a variety of nonsymmetrical systems by Meot-Ner et al.; they range from 0.16 up to 0.43.
-
-
-
-
25
-
-
0011159443
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-
+... O, b = 0.30 see ref 3
-
+... O, b = 0.30 see ref 3.
-
-
-
-
26
-
-
0011200462
-
-
+...N≡C, b = 0.43
-
+...N≡C, b = 0.43.
-
-
-
-
28
-
-
0000379118
-
-
+...O, b = 0.25
-
+...O, b = 0.25. Meot-Ner, M; Sieck, L. W.; Koretke K. K.; Deakyne, C. A. J. Am. Chem. Soc. 1997, 119, 10430-10438.
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Meot-Ner, M.1
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0034595259
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0001245731
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Hiberty, P. C.; Humbel, S.; Archirel, P. J. Phys. Chem. 1994, 98, 11697-11704.
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0033104833
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(a) Shaik, S; Shurki, A. Angew. Chem., Int. Ed. Engl. 1999, 38, 586-625.
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Shaik, S.1
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38
-
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0011195224
-
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note
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It should be noted that the exponential correlations for amines and nitriles, proton bonded dimers afforded A × B = 0.14 and 0.30, respectively. The other correlations ranged A × B between 0.39 and 0.54. See ref 5b for comments on the subject.
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-
-
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39
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33947090231
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Cunningham, A. J.; Payzant, J. D.; Kebarle, P. J. Am. Chem. Soc. 1972, 94, 7627-7632.
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Cunningham, A.J.1
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Kebarle, P.3
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41
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0011159085
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-
-
-
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43
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0000553568
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-
39 kcal/mol
-
(b) 39 kcal/mol: Gronert, S. J. Am. Chem. Soc. 1993, 115, 10258-10266.
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Gronert, S.1
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44
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0035890196
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For a recent computational study see (c) Kawara, S; Uchimaru, T.; Taira, K. Chem. Phys. 2001, 273, 207-216.
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Kawara, S.1
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