DFT exploration of anion accepting performance of perfluorocubane

Using the B3LYP-D3 functional and the 6-311++G(d,p) basis set, the fluoride (F − ), chloride (Cl − ), bromide (Br − ), cyanide (CN − ), nitrate (NO 3 − ), and sulfate (SO 4 2− ) 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 − , NO 3 − , and SO 4 2− 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 SO 4 2− and F − are among the strong organic anion receptors.