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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Anion-π aromatic neutral tweezers complexes: Are they stable in polar solvents?
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Anion-π aromatic neutral tweezers complexes: Are they stable in polar solvents?

机译：阴离子-π芳香族中性镊子配合物：在极性溶剂中稳定吗？

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摘要

The impact of the solvent environment on the stabilization of the complexes formed by fluorine (T-F) and cyanide (T-CN) substituted tweezers with halide anions has been investigated theoretically. The study was carried out using computational methodologies based on density functional theory (DFT) and symmetry adapted perturbation theory (SAPT). Interaction energies were obtained at the M05-2X/6-31+G* level. The obtained results show a large stability of the complexes in solvents with large dielectric constant and prove the suitability of these molecular tweezers as potential hosts for anion recognition in solution. A detailed analysis of the effects of the solvent on the electron withdrawing ability of the substituents and its influence on the complex stability has been performed. In particular, the interaction energy in solution was split up into intermonomer and solvent-complex terms. In turn, the intermonomer interaction energy was partitioned into electrostatic, exchange, and polarization terms. Polar resonance structures in T-CN complexes are favored by polar solvents, giving rise to a stabilization of the intermonomer interaction, the opposite is found for T-F complexes. The solvent-complex energy increases with the polarity of the solvent in T-CN complexes, nonetheless the energy reaches a maximum and then decreases slowly in T-F complexes. An electron density analysis was also performed before and after complexation, providing an explanation to the trends followed by the interaction energies and their different components in solution.
机译：从理论上研究了溶剂环境对氟（T-F）和氰化物（T-CN）取代的镊子与卤化物阴离子形成的配合物的稳定性的影响。该研究是使用基于密度泛函理论（DFT）和对称适应扰动理论（SAPT）的计算方法进行的。在M05-2X / 6-31 + G *级别获得了相互作用能。所得结果表明，该络合物在具有大介电常数的溶剂中具有很大的稳定性，并证明了这些分子镊子作为溶液中阴离子识别的潜在宿主的适用性。已经详细分析了溶剂对取代基的吸电子能力的影响及其对络合物稳定性的影响。特别地，溶液中的相互作用能分为单体和溶剂复杂项。反过来，单体间的相互作用能又分为静电，交换和极化两大类。 T-CN配合物中的极性共振结构受到极性溶剂的支持，从而导致单体间相互作用的稳定化，而T-F配合物则相反。在T-CN配合物中，溶剂配合物的能量随溶剂的极性而增加，但是能量达到最大值，然后在T-F配合物中缓慢降低。在络合之前和之后也进行了电子密度分析，从而解释了相互作用能及其在溶液中的不同组成所遵循的趋势。

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