芳杂环类分子裂缝对中性小分子的识别性能研究

Recognition of Heteroaromatic Molecular Clefts for Small Neutral Molecules

根据多点氢健、π-π cstacking等识别作用原理，研究了新型芳杂环分子裂缝1～3对尿素、二苯甲酮、对硝基苯胺、戊二酰亚胺等中性小分子的识别性能．用差紫外光谱测定了结合常数和自由能变化．结果表明这些受体与所考察的大多数客体形成1：1型的超分子配合物，识别作用的主要推动力为多重氢键、π-π stacking和vrdnderwaals等非共价键协同作用．讨论了主客体间尺寸／形状匹配、几何互补性等对形成超分子配合物的影响．并利用计算机模拟作辅助手段对实验结果和现象进行了解释．

Under microwave irradiation in the solid state three molecular clefts 1 -3 have been synthesized based on the incorporation of multiple hydrogen-bonding groups and π-π stacking into the cleft to provide both orientation and selective complexation of substrate. Molecular recognition properties of these receptors for urea, p-nitroaniline, diphenyl ketone and glutarimide have been investigates by UV-visible spectroscopic titration, which indicates that the suprarnolecular complexes consist of 1 ： 1 host and guest moleculaes . The main driving forces are the multiple hydrogen bonding , π-π stacking and van der waals interaction between host and guest molecules. The molecular recognition ability is discussed from the viewpoint of the size/shape-fit and ge- ometrical complementary relationship. Computer-aided study has been employed to elucidate the binding behavior of these molecular clefts.