缩酮席夫碱类阴离子识别的量子化学研究

缩酮席夫碱是良好的阴离子识别剂,利用量子化学密度泛函理论研究了3种缩酮席夫碱阴离子受体与阴离子客体相结合的空间结构、电荷分布、结合能等方面的变化,计算结果表明,阴离子受体分子的阴离子结合位点位于亚氨基-NH-部,受体分子和阴离子间通过氢键相互作用,阴离子有一部分负电荷转移到受体分子中,且转移的电荷量为R3-3 R3-2 R3-1,在考察的阴离子中,F~-与受体分子的结合能最大,而在3种受体分子中,R3-3对阴离子结合能最大.计算模拟结果,与实验情况相吻合.

Quantum Chemistry Study on Recognition of Ketal Schiff Base Anions

Ketal Schiff Base is a good anion recognition agent, Density Functional Theory was used to investigate the spatial structure, charge distribution, binding energy and other changes in the combination of three Ketal Schiff Base Anions receptors with anionic guest, the calculated results show that the anionic binding site of the anion acceptor molecule is located in the imino-NH- moiety, the hydrogen bond interaction between the acceptor molecule and the anion leads to the negative charge transfer of the anion to the acceptor molecule, and the amount of charge transferred is R3-3 > R3-2 > R3-1, in the investigated anions, the binding energy of F- to the acceptor molecule was the highest, while among the three acceptor molecules, R3-3 has the highest binding energy to the anion. The simulation results are in agreement with the experimental conditions.