中文摘要：

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^-〉Cl^-〉Br^-〉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．

英文摘要：

A new class of calix[ 4 ] pyrrole analogue containing bipyrrole show a good affinity for halide anions. calix[4] bipyrrole and its complexes with the halide anions were investigated by density functional theory （B3LYP） at the 6-31G^＊ and LANL2DZ level. It was shown that calix[4] bipyrrole and halide anions can form highly symmetric complexes by eight intermolecular hydrogen bonds. The interaction between calix [ 4 ] bipyrrole and halide anions decreased along the halide elemental period. The calculated results of frequency, charge distribution and front molecular orbital show that there are linear correlations between the BSSE correct binding energy and charge transference, N-H bond length, N-H stretch frequency shifts.