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应用密度泛函理论对杯[4]吡咯及卤素取代杯[4]吡咯模型分子的自由主体以及其卤素离子复合物体系进行计算研究.结果表明,杯[4]吡咯β位被卤素拉电子基团取代后,主体分子的构象特征受吡咯单元的偶极影响;β-卤素取代导致了杯[4]吡咯对卤素离子的结合作用增强,且当β位为氯取代时,杯[4]吡咯对卤素离子的结合能力最强.并从振动光谱、NBO电荷布居、相互作用的前线轨道、“活性”构象的偶极矩和Mulliken成键布居等方面阐述β-卤素取代对杯[4]吡咯与卤素离子之间的主-客体相互作用的影响.
Density functional theory (DFT) was used to calculate the free host and its halide ion complex of calix [4] pyrrole and halogen substituted calix [4] pyrrole model molecules. The results show that the [Pyrrolyl β] After the substitution, the conformational characteristic of the host molecule is affected by the dipole of the pyrrole unit. The β-halogen substitution results in the enhancement of the binding of the calix [4] pyrrole to the halogen ion. When the β- Halides have the highest ability of binding to halogens, and the effects of β-halogens on calix [4] are discussed in terms of vibrational spectra, NBO charges, frontier orbit of interaction, dipole moments of “active” conformations and Mulliken bond population ] Pyrrole and halogen ions between the host-guest interactions.