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首页> 外文期刊>RSC Advances >Unique cation–cyclohexane interactions in tri- and hexa-fluorocyclohexane multidecker complexes in the gas phase: a DFT study
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Unique cation–cyclohexane interactions in tri- and hexa-fluorocyclohexane multidecker complexes in the gas phase: a DFT study

机译：在气相中的三氢和六氧碳己烷多发性复合物中的独特阳离子 - 环己烷相互作用：DFT研究

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The formation of stable sandwich and multidecker complexes through electrostatic interaction in tri- and hexa-fluorocyclohexane has been analyzed in the light of density functional theory. Both tri- and hexa-fluorocyclohexane are observed to form multidecker complexes and their corresponding interaction energies are quite remarkable. The covalent bond lengths in both the tri- and hexa-fluorocyclohexane molecules do not get affected upon complexation. The complexation is observed to be dependent on individual bond moment rather than the overall dipole moment of tri- or hexa-fluorocyclohexane. The gas phase BSSE corrected interaction energy increases with the size of the complexes (upto n = 3; where n is the number of cyclohexane unit); however, higher multidecker complexes with n = 4 possess smaller interaction energy. Variation of functional or basis set has minimal impact on the interaction energy calculations. Reactivity parameters viz. energy of HOMO, global hardness and electrophilicity are analyzed. Results reveal that the complexes formed possess substantial chemical stability.
机译：稳定夹心和多肽复合物通过在密度泛函理论的光线中分析了通过三氟环己烷中的静电相互作用的静电相互作用。观察到三氢和氟环己烷两者都被观察到形成多立方联复合物，并且它们相应的相互作用能量是非常显着的。三 - 氟环己烷分子中的共价键长度不会受到粘合剂的影响。观察到络合依赖于单独的粘合力矩，而不是三或六氟环己烷的整体偶极力矩。气相BSSE校正的相互作用能量随着复合物的尺寸而增加（高达n = 3;其中n是环己烷单元的数量）;然而，具有n = 4的较高的多发性复合物具有较小的相互作用能量。功能或基础集的变化对相互作用能量计算的影响最小。反应性参数viz。分析了同性恋，全局硬度和亲热性的能量。结果表明，形成的配合物具有大量的化学稳定性。

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