Theoretical studies on the binding affinities of β-cyclodextrin to small molecules and monosaccharides

• Authors: Sicong Chen , Qiwen Teng , Shi Wu
• Languages of publication: EN

Abstracts

EN

Equilibrium geometries and electronic structures of complexes between β-cyclodextrin (β-CD) and some small molecules as well as monosaccharides were investigated by Austin Model 1 (AM1) to obtain binding energy of the complexes. It was indicated that β-CD could bind the structurally similar solvent molecules and monosaccharides because of the negative binding energy of the complexes, and especially could show the chiral binding ability to monosaccharides with more hydroxyl groups, due to its chiral characteristics. The complexes were stabilized by the hydrogen bonding between β-CD and guests. Based on the AM1 optimized geometries, the IR spectra were calculated by AM1 method. Vibration frequencies of O-H bonds in the guests were red-shifted owing to the weakening of the O-H bonds with the formation of the complexes.

Keywords

EN

β-cyclodextrin; binding affinity; IR spectra; red-shifted

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2006
• Volume: 4
• Issue: 2
• Pages: 223-233

Dates

published

1 - 6 - 2006

online

1 - 6 - 2006

Contributors

author

Sicong Chen

• Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China

author

Qiwen Teng

• Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China

author

Shi Wu

• Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China

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Identifiers

DOI

10.2478/s11532-006-0013-5