Abstract
This paper reports a theoretical investigation using semiempirical and DFT calculations in order to evaluate structural and energetic properties related to the formation process of Cross-Linked β-Cyclodextrin molecular tubes. As result, TT spatial orientation was found to be the most favorable among the dimeric tubes. The overall stability order, TT>HH>HT, does not change with the number of cross-linking groups. Besides, we have shown that tubes with 3 cross-linking in their structures are the most stable ones due to steric and repulsion factors which is in perfect agreement with experimental data.
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