中文摘要：

基于密度泛函理论（DFT）的计算方法,研究了不对称铀酰-salophen受体对α,β-不饱和羰基化合物客体及手性小分子的分子识别。理论计算结果表明：配合物中受体的U原子与客体的O3原子配位,且受体与客体之间结合能随受体上芳环取代基的增大而增大;R_2,R_（3-）系列配合物中U―O3键的稳定性比R_（1-）系列的更强;配位后的α,β-不饱和羰基化合物中C=C与C=O之间的共轭效应减弱。而且,通过圆二色谱（CD）及结合能计算表明：芘基铀酰-salophen（受体3）对（R）-1-（2-萘基）乙胺的分子识别选择性优于（S）-1-（2-萘基）乙胺。因而,这些研究结果为不对称铀酰-salophens具有分子识别能力提供了新的信息。

英文摘要：

Based on density functional theory（DFT） calculations, the molecular recognition of α,β-unsaturated carbonyl compounds and chiral molecules by uranyl-salophen receptors was investigated theoretically. The results showed that the U atom of the receptors was coordinated by the O3 atom of the guests, and the binding energies between receptors and guests increased with the enlargement of the aromatic substituent of the uranylsalophen receptors. In addition, the U―O3 coordination bonds of R_（2-） and R_（3-） series complexes are more stable than those of R_（1-） series complexes, and the conjugation between the C=C and C=O bonds of the α,β-unsaturated carbonyl compounds in the coordination complexes was weakened. Moreover, according to circular dichroism（CD） spectra and binding-energy calculations, the molecular-recognition selectivity of an asymmetrical pyrenyl uranyl-salophen（receptor 3） for（R）-1-（2-naphthyl）ethylamine was much higher than that for（S）-1-（2-naphthyl）ethylamine. These results shed new light on the recognition ability of asymmetric uranyl-salophens.