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27
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84988746109
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note
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Although the crystal structure of 3ac·dioxane (1:1) shows that two dioxane molecules are located at the different positions, the DATA spectrum did not show two endothermic peaks but a single peak at 155°C.
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28
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0003497132
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benjamin, New York
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(a) The intermolecular hydrogen-bond distance (OH ⋯ O) between carboxylic acids is 2.59 Å: W. C. Hamilton and J. A. Ibers, Hydrogen Bonding in Solids, benjamin, New York, 1968
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(1968)
Hydrogen Bonding in Solids
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Hamilton, W.C.1
Ibers, J.A.2
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29
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84988744858
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note
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9distances are unreliable. The AM1 and PM5 distances (C=O ⋯ O) are 3.070 Å and 3.43 Å, respectively, longer than the experimental and PM3 values. The heats of reaction for the 2:1 complex formation are 6.43, 8.87 and 6.301 kcal/mol for AM1, PM3 and PM5, respectively.
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35
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84988740414
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note
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(a) AM1 and PM3 calculations were performed using MOPAC ver. 6.0 (QCPE No. 445) and MOPAC97, Fujitsu Ltd, Tokyo, Japan, 1998. PM5 calculations were performed using WinMOPAC V3.5, Fujitsu Ltd. Tokyo, Japan, 2002.
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36
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84988740332
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note
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The calculation data are available in our website (http://.yakko.pharm.kumamoto-u.ac.jp/).
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37
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84988791333
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note
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The partial structures of the interactions extracted from the crystal structures of the complexes were roughly reproduced by PM5 calculations. The PM3 calculation seems to overestimate the interaction energies.
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38
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84988740342
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note
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The HF/6-31G*, HF/6-31+G** and B3LYP/6-31+G* calculations on a model bidentate C-H ⋯ O interaction between acetone and phenanthrene (4,5-hydrogens) are 2.37, 2.10 and 1.89 kcal/mol, respectively (see ESI-7).
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39
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84988744808
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note
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The X-ray analysis showed that the guest was located at region A and the DSC analysis exhibited an endothermic peak at 110°C, lower than the bp (138°C).
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40
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0141971237
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Efficient synthetic method of phencyclone: W. R. Forsyth, G. A. Weisenburger and K. W. Field, Transactions of the Illinois State Academy of Science, Volume 89, 1 and 2, pp. 37-40 (1996) and references cited therein.
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(1996)
Transactions of the Illinois State Academy of Science
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, Issue.1-2
, pp. 37-40
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Forsyth, W.R.1
Weisenburger, G.A.2
Field, K.W.3
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42
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84988740348
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ORTEP ORNL-3794. Oak Ridge National Laboratory, Tennessee, U. S. A.
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C. K. Johnson, ORTEP ORNL-3794. Oak Ridge National Laboratory, Tennessee, U. S. A., 1965.
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(1965)
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Johnson, C.K.1
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