Chalcogen-Bonded [Se-N]₂ Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase.

ABSTRACT: Chalcogen-bonded [Se-N]₂ is a strong cyclic supramolecular synthon in supramolecular chemistry. Selenadiazole is commonly used in the synthesis of [Se-N]₂. One nitrogen atom in a selenadiazole molecule participates in the formation of [Se-N]₂, while the other nitrogen atom can participate in the formation of other types of noncovalent bonds. Investigating the effect of neighboring noncovalent bonds on [Se-N]₂ is beneficial for its further synthesis and application. In this study, we combined theoretical calculations and crystallography to explore the effect of I···N halogen bonds on [Se-N]₂ in both the gas phase and the crystalline phase. Gas-phase calculations show that the formation of halogen bonds increases the strength of [Se-N]

SUBMITTER: Miao S 

PROVIDER: S-EPMC11900184 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature