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Superhalogen anions recognition by calix[4]pyrrole and calix[6]pyrrole: A density functional theory study
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The recognition of superhalogen anions by calix[4]pyrrole (C4P) and calix[6]pyrrole (C6P) was theoretically investigated. Structures and properties of the C4P:X- (X = LiF2, BeF3, BF4, SiF5, BO2, PO3, ClO4, SO3F) and C6P:X- (X = LiF2, BeF3) complexes were characterized using density functional theory (DFT). According to computational results, all complexes exhibit substantial host-guest charge transfer and large binding energies, indicating strong hydrogen-bonding interactions. Moreover, it is observed that the larger the host molecule cavity and the smaller the superhalogen anion guest, the stronger the hydrogen-bonding interactions between them. When solvent effects are taken into consideration, the geometrical structures of the studied complexes show little change, while their dynamic stability is enhanced and host–guest interactions are slightly attenuated.
Title: Superhalogen anions recognition by calix[4]pyrrole and calix[6]pyrrole: A density functional theory study
Description:
The recognition of superhalogen anions by calix[4]pyrrole (C4P) and calix[6]pyrrole (C6P) was theoretically investigated.
Structures and properties of the C4P:X- (X = LiF2, BeF3, BF4, SiF5, BO2, PO3, ClO4, SO3F) and C6P:X- (X = LiF2, BeF3) complexes were characterized using density functional theory (DFT).
According to computational results, all complexes exhibit substantial host-guest charge transfer and large binding energies, indicating strong hydrogen-bonding interactions.
Moreover, it is observed that the larger the host molecule cavity and the smaller the superhalogen anion guest, the stronger the hydrogen-bonding interactions between them.
When solvent effects are taken into consideration, the geometrical structures of the studied complexes show little change, while their dynamic stability is enhanced and host–guest interactions are slightly attenuated.
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