杯[4]吡咯-阴离子体系相互作用的理论研究——杯[4]吡咯-卤素阴离子体系的密度泛函研究

Theoretical Studies on Interaction Between the Calix[4]pyrrole and Anion Complex Systems——Density Functional Theory on the Calix[4]pyrrole-halide Anion Complex System

用密度泛函 B3 LYP/LANL2 DZ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 .结果表明 ,杯 [4]吡咯与卤素离子能通过彼此间的相互作用形成复合物 ,并且这种相互作用在本质上应为分子间的氢键相互作用 ;杯 [4]吡咯与卤素阴离子形成的复合物在构型变化、电荷转移、前线轨道及其作用方式、成键布居以及能量和热力学参数等方面均按元素周期律有规律地变化 ,杯

The density functional theory B3LYP/LANL2DZ methods were performed on the lowest energy conformation of free calix[4]pyrrole and the calix[4]pyrrole-halide anion complexes. The calculated results indicated that the interaction between calix[4]pyrrole and halide anions mainly involved hydrogen bonds interaction. The calculated results also implied the regular changes in molecular geometry features, in the differences of charge transfer, of frontier orbital energies, and of bonding, and in the thermochemistry parameters in recognition. These induced that the interaction between calix[4]pyrrole and halide anions decreased along the halide elemental period.