The anionic recognition mechanism based on polyol and boronic acid receptors,New Journal of Chemistry

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The anionic recognition mechanism based on polyol and boronic acid receptors
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020/03/10 , DOI: 10.1039/c9nj06200a
Renato Pereira Orenha _{1,

2,

3,

4} , Claudia Haber Cintra _{1,

2,

3,

4} , Letícia Bermudes Peixoto _{1,

2,

3,

4} , Éder Henrique da Silva _{1,

2,

3,

4} , Giovanni Finoto Caramori _{4,

5,

6,

7} , Alexandre Osmar Ortolan _{4,

5,

6,

7} , Maurício Jeomar Piotrowski _{4,

8,

9,

10} , Renato Luis Tame Parreira _{1,

2,

3,

4}

Affiliation

Anion selective recognition plays pivotal roles in the environmental field. The polyol and boronic acid receptor classes are investigated here to recognize the chloride (Cl⁻); fluoride (F⁻); dihydrogen phosphate (H₂PO₄⁻); acetate (AcO⁻); bromide (Br⁻); and hydrogen sulfate (HSO₄⁻) anions. Energy Decomposition Analysis (EDA) shows that the anion–receptor interactions are predominantly electrostatic. Interestingly, the increase of the number of –CF₃ groups or of the carbonic chain in the polyol structure favors Cl⁻ recognition. The polyol–Cl⁻ interactions are more attractive than the boronic acid–Cl⁻ bond. Boronic acid recognizes F⁻ and H₂PO₄⁻ with the most attractive energies. The Quantum Theory of Atoms in Molecules (QTAIM) method elucidated that the recognition of AcO⁻, Cl⁻, Br⁻, and HSO₄⁻ by the receptors is maintained through hydrogen bonds, while the recognition of F⁻ and H₂PO₄⁻ by boronic acid involves B⋯F⁻ and B⋯O⁻–P bonds, respectively, showing a larger covalent character compared to other boronic acid–anion bonds, but with a primarily electrostatic nature.

中文翻译：

基于多元醇和硼酸受体的阴离子识别机理

阴离子选择性识别在环境领域起着至关重要的作用。多元醇与硼酸受体类别在此研究以识别氯（氯^-）; 氟化物（F ^-）; 磷酸二氢（H ₂ PO ₄^-）; 乙酸酯（ACO ^-）; 溴（溴^-）; 和硫酸氢（HSO ₄^-）阴离子。能量分解分析（EDA）表明，阴离子与受体的相互作用主要为静电。有趣的是，-CF的数量的增加₃基团或在多元醇结构中的碳链的有利于氯^-认可。多元醇，氯^-的相互作用比硼酸-CL更具吸引力^-键。硼酸识别˚F ^-和H ₂ PO ₄^-与最有吸引力的能量。原子的分子的量子理论（QTAIM）方法阐明了识别ACO的^-，氯^-，溴^-和HSO ₄^-由所述受体是通过氢键保持，而F的识别^-和H ₂ PO ₄^-由硼酸涉及乙⋯˚F ^-和B⋯ö ^-与其他硼酸-阴离子键相比，-P键分别显示出更大的共价特性，但主要具有静电性质。

更新日期：2020-04-06

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