A Systematic Quantum Chemistry Study on Cyclodextrins
Rent the article at a discountRent now
* Final gross prices may vary according to local VAT.Get Access
AM1 and PM3 modeling of β-hydroxyethyl ether and α-(1→4)-glucobiose indicated that PM3 is advantageous to AM1 in cyclodextrin (CD) chemistry. The conclusion was supported by direct structure optimization of α- and β-CD with AM1 and PM3, in which AM1 gave badly distorted geometries due to unreasonable hydrogen bonding, whereas PM3 reproduced the crystalline structures rather well. Ab initio calculation was for the first time performed on CD, demonstrating the feasibility of this method for future studies concerning CD chemistry. The results also provided valuable insights into the driving forces in CD molecular recognition.
- A Systematic Quantum Chemistry Study on Cyclodextrins
Monatshefte für Chemie / Chemical Monthly
Volume 131, Issue 8 , pp 849-855
- Cover Date
- Print ISSN
- Online ISSN
- Additional Links
- Keywords. Ab initio calculations; Cyclodextrins; Density functional calculations; Molecular modeling; Semiempirical calculations.
- Industry Sectors