Abstract The B3LYP/6-311++G (d,p) density functional method was used to investigate the gas-phase anion affinities of novel organic anion receptors containing cyclopentadiene, as a molecular backbone for the F−, Cl−, Br−, CH3O−, NO3−, CH3CO2− and CN− anions. The anion affinities of the designed compounds for anions were obtained in the range of 24–479 kJ mol−1. The induced aromaticity in the 5-membered ring of C5H4X upon interaction with the anions, A−, was used as a measure of C5H4X/A− interaction. Harmonic oscillator model of aromaticity and Nucleus-independent chemical shift were used as two indices of aromaticity. Interactions of the designed anion receptors with CH3O− and NO3− led to the highest and lowest induced aromaticity on cyclopentadiene ring, respectively.

中文翻译：

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利用环戊二烯支架设计新型有机阴离子受体：DFT 分析

摘要 B3LYP/6-311++G (d,p) 密度泛函方法用于研究含有环戊二烯的新型有机阴离子受体的气相阴离子亲和力，作为 F-、Cl-、Br- 的分子骨架、CH3O-、NO3-、CH3CO2- 和 CN- 阴离子。设计的化合物对阴离子的亲和力在 24–479 kJ mol-1 范围内。C5H4X 的 5 元环与阴离子 A- 相互作用时诱导的芳香性用作 C5H4X/A- 相互作用的量度。芳香性的谐波振荡器模型和与核无关的化学位移被用作芳香性的两个指标。设计的阴离子受体与 CH3O- 和 NO3- 的相互作用分别导致最高和最低的环戊二烯环诱导芳香性。