Abstract
Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations ofcis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol−1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used.
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MM2(91) is available to academic users from Q. C. P. E. and to commercial, users from Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577.
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Version MM3(92) is available to academic users from Technical Utilization Corporation, 235 Glen Village, Court, Powell, Ohio 43065, and to commerical users from MDL (see Ref. 8), 2132 Farallon Drive, San Leandro, CA 94577.
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Fotiadu, F., Fathallah, M. & Jaime, C. Molecular mechanics calculations on the differentiation of diastereomeric complexes ofcis-decalin withβ-cyclodextrin. J Incl Phenom Macrocycl Chem 16, 55–62 (1993). https://doi.org/10.1007/BF00708761
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DOI: https://doi.org/10.1007/BF00708761