环糊精衍生物稳定性的量子化学研究

Quantum chemistry studies on the stability of cyclodextrin derivatives

采用PM3半经验方法对11种单取代环糊精苯甲酸酯衍生物的结构进行优化,得到了它们的最稳定构型;并采用从头计算HF/6-31G方法计算各种化合物最稳定结构的能量及偶极矩等理化性质。计算结果表明,环糊精衍生物中取代基团的种类及其位置能够显著影响母体环糊精的理化性质。

Although experimental works on modified β-cyelodextrin could be found everywhere, a few theoretical calculations were published in the literature. The present paper reported a quantum chemistry studies on 11 substituted benzoate modified β- cyclodextrins. The results of their geometry optimization showed that the stability of modified functional groups in molecular structure was significantly influenced by its hydrophobieity. The physicochemical information was obtained by single point energy calculations.