DFT exploration of anion accepting performance of perfluorocubane

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-07-18 DOI:10.1007/s11224-024-02363-9

Shomeys Bagheri, Morteza Rouhani, Javad Mokhtari Aliabad

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Abstract

Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F⁻), chloride (Cl⁻), bromide (Br⁻), cyanide (CN⁻), nitrate (NO₃⁻), and sulfate (SO₄²⁻) affinities of perfluorocubane (PFC) was theoretically investigated. This anion receptor interacts to the selected anions by LP → σ* interactions. It was discovered that the charge distribution in a small radius and net charge value in anion have a significant impact on the anion affinities of PFC structure. The natural bond orbital (NBO) analysis was used for identifying the detailed characteristics of anion… PFC interactions. The ∆H value of anion affinity of PFC for F⁻, Cl⁻, Br⁻, CN⁻, NO₃⁻, and SO₄²⁻ was calculated as − 139.36, − 63.53, − 50.30, − 66.64, − 46.21, and − 151.28 kJ mol⁻¹, respectively. The obtained results show that the anion affinity of PFC for SO₄²⁻ and F⁻ are among the strong organic anion receptors.

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全氟芴阴离子接受性能的 DFT 探索

利用 B3LYP-D3 函数和 6-311++G(d,p) 基集，对全氟辛烷 (PFC) 的氟化物 (F-)、氯化物 (Cl-)、溴化物 (Br-)、氰化物 (CN-)、硝酸盐 (NO3-) 和硫酸盐 (SO42-) 亲和性进行了理论研究。这种阴离子受体通过 LP → σ* 相互作用与选定的阴离子相互作用。研究发现，小半径的电荷分布和阴离子的净电荷值对 PFC 结构的阴离子亲和性有重要影响。自然键轨道（NBO）分析用于确定阴离子......PFC 相互作用的详细特征。计算得出 PFC 与 F-、Cl-、Br-、CN-、NO3- 和 SO42- 阴离子亲和力的 ∆H 值分别为 - 139.36、- 63.53、- 50.30、- 66.64、- 46.21 和 - 151.28 kJ mol-1。结果表明，PFC 对 SO42- 和 F- 的阴离子亲和力属于强有机阴离子受体。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.

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