Isocyanide π-Hole Interactions Supported by Aurophilic Forces

Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished gold(I) compound [AuCl(CNC6H3-4-Cl-2-I)] (1). In crystal structure 1, linear C–Au–Cl group is subject to solid-state head-to-tail pairing, which determined by aurophilic Au⋯Au and rare π-holeCN⋯Cl interactions. These two types structure-determining interactions are complementary each other, system CCN⋯Cl contacts accomplishes a 2D extended ladder-type architecture. addition, terminal I-atoms involved in three-center halogen bonding. Density functional theory calculations, employing set computational tools, verified role noncovalent bonds spectrum forces.