DFT exploration of anion accepting performance of perfluorocubane

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.