Coupling between 2-pyridylselenyl chloride and phenylselenocyanate: synthesis, crystal structure and non-covalent interactions

A new pyridine-fused selenodiazolium salt, 3-(phenylselanyl)[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride dichloromethane 0.352-solvate, C12H9N2Se2+·Cl-·0.352CH2Cl2, was obtained from the reaction between 2-pyridylselenenyl chloride and phenylselenocyanate. Single-crystal structural analysis revealed the presence of C - H⋯N, C - H⋯Cl-, C - H⋯Se hydrogen bonds as well as chalcogen-chalcogen (Se⋯Se) and chalcogen-halogen (Se⋯Cl-) interactions. Non-covalent interactions were explored by DFT calculations followed by topological analysis of the electron density distribution (QTAIM analysis). The structure consists of pairs of selenodiazolium moieties arranged in a head-to-tail fashion surrounding disordered dichloromethane molecules. The assemblies are connected by C - H⋯Cl- and C - H⋯N hydrogen bonds, forming layers, which stack along the c-axis direction connected by bifurcated Se⋯Cl-⋯H - C interactions. © 2024 Elsevier B.V., All rights reserved.