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Cation-pi interaction in cofacial molecular dyads: a DFT and TDDFT study

机译：COIT-PI在COFAcial Molecular doads中的相互作用：DFT和TDDFT研究

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摘要

In this study we proposed a cofacial molecular dyad or a tweezer (4,5-biphenyl acridine, BPA) with the acridine moiety serving as the spacer and two phenyl rings as the wings. Density functional theory (DFT) calculation was implemented to illustrate the pivotal role of the phenyl rings in stabilizing the cation (Li+, Na+ or K+) at the tweezers via cation-pi interaction. Our calculations reveal that apart from the covalent interaction, the cation-pi interaction energy contributes to the stabilization of cations inside the molecular pocket. The effect of substituents on the structure and interaction energy of the cation-pi complexes was also exemplified. An electron donating group favored the cation-pi interaction while an electron withdrawing group lowered the strength of cation-pi interaction. Solvent polarity was found to play a critical role in stabilizing the cation-pi interaction. Solvents with a low dielectric constant mostly favored such interaction while highly polar solvents resulted in repulsive interaction energy. TDDFT (time dependent density functional theory) calculations were performed to understand the effect of the cation-pi interaction on the absorption spectra of such molecular dyads.
机译：在这项研究中，我们提出了一种具有吖啶部分的糖分子分子二元或镊子（4,5-二苯基吖啶氨酰基，BPA），其用作间隔物和两个苯环作为翼。实施密度函数理论（DFT）计算以说明苯环的枢转作用通过阳离子-PI相互作用在镊子稳定催化剂（Li +，Na +或K +）中的枢转作用。我们的计算表明，除了共价相互作用之外，阳离子-PI相互作用能量有助于稳定分子口腔内的阳离子。还举例说明了取代基对阳离子 - Pi复合物的结构和相互作用能量的影响。电子提供基团赞成阳离子-PI相互作用，同时吸电子基团降低阳离子-PI相互作用的强度。发现溶剂极性在稳定阳离子-PI相互作用方面发挥着关键作用。具有低介电常数的溶剂主要有利于这种相互作用，而高极性溶剂导致排斥相互作用能量。进行TDDFT（时间依赖性密度函数理论）计算以了解阳离子-PI相互作用对这种分子二元的吸收光谱的影响。

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