Se?? Chalcogen Bonding in 1,2,4-Selenodiazolium Tetraphenylborate Complexes

The series of substituted 1,2,4-selenodiazolium tetraphenylborate complexes were synthesized via cyclization between 2-pyridylselenylchloride, followed by the anion metathesis, and fully characterized. utilization anion, a strong ?-electron donor its phenyl rings, promoted formation assemblies exhibiting selenium–? interactions. chalcogen bonding (ChB) interactions involving ?-systems studied using density functional theory (DFT) calculations, where “mutated” anions used to estimate strength Se···? bonds. Moreover, molecular electrostatic potential (MEP) surfaces investigate electron-rich poor regions ion pairs. quantum atoms-in-molecules (QTAIM) noncovalent interaction (NCI) plot methods based on topology electron combined characterize ChBs. investigation reported herein disclosed that symmetrical dimers can be broken introduction stronger ?-acceptor and, consequently, forming contacts with selenodiazolium cations.