The density functional theory B3LYP/LANL2DZ methods were performed on the lowest energy conformation of free calyx [4] pyrrole and the calyx [4] pyrrole-halide anion complexes.

• 摘要用密度泛函B3LYP/LANL2DZ方法对自由杯[4]吡咯的最低能量构象和卤素阴离子-杯[4]吡咯复合物进行了计算研究。