Quantum Chemistry Studies on the Nitrogen Containing Group Modified β-Cyclodextrins

Cyclodextrins (CDs) are cyclicoligomers of D-glueose and named α-, β-, γ-CD for hexamer, heptamer and octamer, respectively. Owing to its special structural character, they formed inclusion complexes with various types of organic molcules in aqueous solution and attracted the curiosity of chemists and biologists since they could be regarded as artificial receptors. Some cyclodextrin molecules were modified with functional groups in orderto improve the properties in complexation and catalysis. The present parper report the quantum chemistry studies on 5 nitrogen containing group modified β-cyclodextrins. The results of geometry optimization showed that the location of modified functional group in molecular structure is vastly influenced by its volume. The physicochemical information was obtained by single point energy calculations. This heuristic calculation can also be used as a predicted method for new synthesis of modified cyclodextrins. The computational chemistry is therefore both an independent research tool and a vital adjunct to cyclodextrin experimental studies.