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0346519120
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note
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Molecular mechanics calculations were carried out by using Cerius 2 (version 3.8. force field: universal 1.02) from Molecular Simulations Inc.
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0347149503
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note
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6). Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: (+44)1223-336-033; e-mail: deposit@ccdc.cam. ac.uk).
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25
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0347779541
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note
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Although the distances between the ammonium nitrogen atom and receptor oxygen atoms O1 and O2 are essentially the same (3.226(5) and 3.224(5) Å, respectively), the different N-H⋯O angles (122(7) and 168(12) , respectively) suggest that the ammonium ion forms a stronger hydrogen bond with O2 than with O1 in the solid state.
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85022734135
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0346821278
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85088886624
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note
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-6M (2).
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30
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0347779540
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note
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[23] Binding energies and BSSE were calculated at the B3LYP/6-31G** level.
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31
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2142697110
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0000464420
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A similar gain in host-guest binding energy through interactions between alkylammonium ions and aromatic rings has been observed: a) H.-J. Schneider, T. Blatter, S. Simova, I. Theis, J. Chem. Soc. Chem. Commun. 1989, 580; b) H.-J. Schneider, T. Blatter, P. Zimmermann, Angew. Chem. 1990, 102, 1194; Angew. Chem. Int. Ed. Engl. 1990, 29, 1161.
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