2023
DOI: 10.1021/acs.cgd.3c00958
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Halogen Bonding in Halothiophene Building Blocks

Alisa Koivuporras,
Aaron Mailman,
Hongshuang Guo
et al.

Abstract: Thiophenes bearing monotopic and symmetric ditopic halogen substituents and asymmetric ditopic halogen and pyridine substituents that act as halogen bond acceptors were evaluated for their halogen bonding interactions with 1,4-diiodotetrafluorobenzene and N-iodosuccinimide. The combinations resulted in C/N–I···X′ (X′ = Cl, Br, I) and C/N–I···NPy (Py = pyridine) interactions, the former characterized by an interaction energy (ΔE int) ranging from −4.4 to −18.7 kJ mol–1 and the latter from −26.3 to −56.0 kJ mol–… Show more

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