Complexes of a polar molecule (benzene trioxide) and alkali halide diatoms are predicted to form stable conformers through not only a common attachment, but also trapping the molecule between the counterions. Two possible low‐ and no‐barrier routes of formation of such an insertion complex are identified, and stability and other properties of this and other conformers are analyzed, including polarity and charge distribution. Calculated IR spectra indicate a bright feature specific for the insertion complex, facilitating its reliable experimental detection. Isomerization of the ion‐pair‐trapped molecule shows a nonobvious inhibition effect (through an increased potential energy barrier) compared to the free molecule due to the reduction of its polarity in the isomerization. Formation of a flatter isomer, trioxonine, is clearly “reported” by a sharp alteration of the IR spectrum, distinguishable also from its variation for the nonreactive relaxation of the insertion complex into an attached one.

中文翻译：

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具有聚焦红外光谱和内部场抑制异构化作用的高极性插入复合物

极性分子（三氧化苯）和碱金属卤化物硅藻的络合物预计不仅会通过共同的附着形成稳定的构象异构体，而且还会将分子捕获在抗衡离子之间。确定了这种插入复合物的两种可能的低和无障碍形成途径，并分析了该和其他构象异构体的稳定性和其他特性，包括极性和电荷分布。计算得出的红外光谱表明该插入复合物特有的亮特征，有利于其可靠的实验检测。与游离分子相比，离子对捕获分子的异构化表现出了明显的抑制作用（通过增加的势能垒），这是由于其异构化过程中极性的降低。形成更平坦的异构体三氧嘧啶，