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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. January 2005, Volume 4, Number 1, 1-8 |
Adamantanol Inclusion in Fluorescent β-cyclodextrin Derivatives.
Theoretical Study by Molecular Mechanics and Quantum Semi-empirical Methods
François Delattre, Patrice Woisel, Francine Cazier, Patrick Decock, and Gheorghe Surpateanu
Internet Electron. J. Mol. Des. 2005, 4, 1-8
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Abstract:
The more stable conformers of fluorescent β-CDs 1a-e have been
established by MM3, AM1 and PM3 procedure methods. The
inclusion of 1-adamantanol into the toroidal cavity of β-CD
fragments of fluorescent β-CDs 1b-e was studied by the AM1
method and indicates that the internal closed complex 1 as more
probable. The calculated results are in good agreement with the
experimental data obtained by fluorescence spectroscopy.
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