β-环糊精-三乙醇胺超分子体系的量子化学从头算研究

Quantum Chemistry ab initio Calculation on the Supramolecular System of β-Cyclodextrin-triethanolamine

用量子化学从头算的方法对来自于晶体结构模型的β-环糊精-三乙醇胺超分子体系进行了研究,计算采用密度函数法在Gaussian94程序中执行,并用B3LYP参数作了相关能的校正.分别分析了体系的能量、偶极矩和包合物非氢原子的Mullicon聚集数.计算结果表明超分子体系的稳定性来自于主客体分子间的非键相互作用以及偶极相互作用,环糊精包合物主客体之间无明显的电荷转移迹象,包合物的稳定性与客体分子的尺寸和氢键生成能有关,与实验测定的晶体结构数据相一致.

Quantum chemistry ab intio calculation on the supramolecular system of βcyclodextrintriethanolamine is carried out with DFT method with the programme of Gaussian 94, using the parameter B3LYP to correct the relational energy. The calculation model is from the crystal structure data. The energy, dipole and Mullicon charge of the supramolecule are analyzed, respectively. The calculation results show that the stability of the inclusion complex results from the weak interactions between the host molecule βcyclodextrin and guest molecule triethanolamine and no distinct charge convey was found between the guest and host molecule. The stability of the inclusion complex also depends on the dimension of the guest molecule and hydrogen bonds formed between the host and guest molecule. All these calculation results are accordant to the data from the experiment determination.