Density functional calculations on cyclodextrins |
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Authors: | Alfred Karpfen Elisabeth Liedl Walter Snor Helmut Viernstein Petra Weiss-Greiler Peter Wolschann |
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Institution: | (1) Institute of Theoretical Chemistry, University of Vienna, Wien, Austria;(2) Department of Pharmaceutical Technology and Biopharmaceutics, University of Vienna, Wien, Austria |
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Abstract: | Conformations of α-, β-, and γ-CDs under anhydrous conditions in the gas phase were investigated by a density functional method, B3LYP/6-31G(d,p). These calculations resulted in several symmetric conformations with different energies. The lowest energy conformations contain two rings of homodromic hydrogen bonds and are referred to “one-gate-closed” conformations. Different orientations of hydrogen bonds lead to four minima. Other conformational minima were found for “open” conformations which correspond to some extent to experimentally determined structures. |
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Keywords: | Hydrogen bonding Conformation Molecular modeling Homodromic |
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