School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, Shandong 273165, China.
School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, Shandong 273165, China.
Carbohydr Polym. 2017 Aug 1;169:227-235. doi: 10.1016/j.carbpol.2017.04.012. Epub 2017 Apr 8.
Density functional theory (DFT) was employed to study the dissolution mechanisms of α-cyclodextrin and chitobiose in 1-ethyl-3-methyl-imidazolium acetate ([Emim][OAc]). Geometrical analysis of the studied complexes indicated that both anion and cation in ionic liquid interacting withα-cyclodextrin and chitobiose contributed to the dissolution reaction. Intermolecular interactions in the complexes were identified as non-covalent interactions, such as hydrogen bonds, van der Waals interactions and repulsions, which were considered as the driving force of dissolution. Among them, hydrogen bonding interactions played a dominant role, which was further visualized in the real space by combination of atoms in molecules (AIM) and reduced density gradient (RDG) techniques. The nature of intermolecular orbital interactions was characterized using natural bond orbital (NBO) theory.
密度泛函理论（DFT）被用于研究α-环糊精和壳二糖在 1-乙基-3-甲基-咪唑醋酸盐([Emim][OAc])中的溶解机理。对所研究复合物的几何分析表明，离子液体中的阴离子和阳离子都与α-环糊精和壳二糖相互作用，促进了溶解反应。复合物中的分子间相互作用被确定为非共价相互作用，如氢键、范德华相互作用和排斥作用，这些相互作用被认为是溶解的驱动力。其中，氢键相互作用起着主导作用，通过原子在分子中的组合（AIM）和简化密度梯度（RDG）技术在实空间中进一步可视化。利用自然键轨道（NBO）理论对分子间轨道相互作用的性质进行了表征。
