摘要
环糊精及其衍生物因具有"内疏水,外亲水"结构,能选择性识别小分子而备受关注。文章以1-萘酚-β-环糊精包合物为研究对象,采用PM3半经验方法探讨了1-萘酚分子在环糊精空腔中的位置以及旋转角度对包合体系能量的影响,通过计算包合体系能量的变化趋势,优化了体系能量最低点时的包合物结构。结果表明,包合体系的能量随客体分子在环糊精空腔中旋转角度的变化而改变,环糊精空腔的非对称性对包合体系的能量有影响,在设计环糊精包合体系的计算模型时应考虑空腔的不对称性因素。
Cyclodextrins （CDs） are cyclic oligosaccharides with six （α-）, seven （β-） or eight （γ-） d-glucopyranse units connected by α-（1,4） bonds. Owing to their special structural character, they formed inclusion complexes with various types of organic molecules in aqueous solution and received considerable attention. In the present work, the structural properties and molecular recognition processes of β-cyclodextrin-l-naphthol complex （β-CD-Nap） were studied by PM3 semi-empirical quantum-mechanical method. The conformational landscape of β-CD-Nap was investigated to discuss the relation of complex stability energy with symmetry of β-CD. The results showed that the lowest energy complex geometry had correlation with the conformational symmetry of β-CD.
出处
《广东化工》
CAS
2009年第6期8-10,共3页
Guangdong Chemical Industry
基金
广东省自然科学基金资助(8451063101000389)
