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采用密度泛函B3LYP方法,在6-31G*/LANL2DZ水平上对杯[4]二吡咯主体分子及其与卤素阴离子形成的复合物进行研究.结果表明,杯[4]二吡咯可与卤素阴离子相互作用形成具有较高对称性的复合物,其8个吡咯NH基团上的H原子均可以和卤素阴离子形成氢键;杯[4]二吡咯与卤素阴离子结合能力大小的顺序为F->C l->B r->I-.振动光谱、电荷分布以及前线轨道计算结果表明,杯[4]二吡咯与卤素阴离子相互作用的本质为氢键,经BSSE校正的结合能与电荷转移程度、N—H键键长和N—H伸缩振动频率变化呈线性关系.
Density functional B3LYP method was used to study the host [4] dipyrrole molecules and their complexes with halogen anions at the level of 6-31G * / LANL2DZ.The results showed that the cup [4] dipyrrole can react with halogen anions The complex formed by the interaction between the two pyrrole NH groups can form hydrogen bonds with halogen anions. The order of the binding capacity of cup [4] dipyrrole and halogen anions is F-> The vibrational spectra, charge distributions and frontier orbital calculations show that the interaction between calix [4] dipyrromethenes and halogen anions is hydrogen bond. The BSSE corrected binding energy and charge transfer degree , N-H bond length and N-H stretching vibration frequency changes linearly.