Two novel tetrathiacalix[2]arene[2]triazines 1a,b have been synthesized and investigated as halide ionophores. UV–vis titrations showed that these macrocycles have a high affinity for fluoride over other halide ions; ¹H NMR spectroscopy revealed that only upon fluoride (and not chloride or bromide) ion addition does the spectrum undergo a dramatic loss of symmetry. Finally, a comprehensive DFT (B3LYP/6–311 + G(d,p)) investigation suggested that fluoride ions likely form σ-complexes upon binding to 1a and 1b.

中文翻译：

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氟离子如何与四硫杂杯[2]芳烃[2]三嗪结合？

合成了两种新颖的四硫杂杯[2]芳烃[2]三嗪1a，b，并作为卤离子载体进行了研究。紫外可见滴定表明，这些大环与其他卤离子相比对氟化物具有高亲和力。¹ H NMR光谱显示，仅在添加氟离子（而不是氯离子或溴离子）后，光谱才会显着失去对称性。最后，全面的DFT（B3LYP / 6–311 + G（d，p））研究表明，氟离子与1a和1b结合后可能形成σ复合物。