Theoretical and Experimental Studies of the Inclusion Phenomena ofβ-Cyclodextrin with Organic Amines

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2008,（9）
• 页码范围: 1702-1708
• 页数: 7页
• 语种: 英文

摘要

The inclusion complexations of β-cyclodextrin (β-CD) with ethylenediamine 1 and its three analogs,diethylenetriamine 2,triethylamine 3 and ethylene diaminetetraacetic acid 4 were examined by means of both experimental measurements and theoretical calculations.From the polarimetric method,it was found that β-CD could form 1/1 host-guest inclusion complexes with these guests,and the formation constants (k)of the inclusion complexes have also been determined in aqueous solution at 298.2 K.Semiempirical PM3 calculations were carried out to assess the intermolecular binding ability of β-CD to a series of short chain aliphatic amines such as guests 1--7,cyclic aliphatic amines 8--11,and aromatic amines 12--13.The interaction processes between β-CD and the guests were reported,and the complexation differences of β-CD with these guests also discussed.The energy contribution from deformation energy or hydrate energy to interaction energy in the inclusion systems was found to be quite small.The stability of β-CD inclusion complexes depended on the size fit between the host and guest.For β-CD complexes of guests 1--4,the order of the K values from the polarimetric measurements is in good accordance with that of the absolute values of the complexation energies from PM3 calculations.