Isocyanide π-Hole Interactions Supported by Aurophilic Forces

Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished the gold(I) compound [AuCl(CNC6H3-4-Cl-2-I)] (1). In the crystal structure of 1, the linear C–Au–Cl group is subject to the solid-state head-to-tail pairing, which is determined by the aurophilic Au...

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Published inCrystals (Basel) Vol. 13; no. 8; p. 1177
Main Authors Smirnov, Andrey S., Kinzhalov, Mikhail A., Gomila, Rosa M., Frontera, Antonio, Bokach, Nadezhda A., Kukushkin, Vadim Yu
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.08.2023
Subjects
aurophilic interactions
Crystal structure
Crystals
Density functional theory
Density functionals
Gold
gold(I) complexes
Ions
isocyanide ligands
Ligands
Oxidation
Software
Specific gravity
Structure
π-hole interactions
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ISSN2073-4352
2073-4352
DOI10.3390/cryst13081177

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Summary:Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished the gold(I) compound [AuCl(CNC6H3-4-Cl-2-I)] (1). In the crystal structure of 1, the linear C–Au–Cl group is subject to the solid-state head-to-tail pairing, which is determined by the aurophilic Au⋯Au and the rare π-holeCN⋯Cl interactions. These two types of structure-determining interactions are complementary to each other, and the system of Au⋯Au and CCN⋯Cl contacts accomplishes a 2D extended ladder-type architecture. In addition, the terminal I-atoms are involved in the three-center halogen bonding. Density functional theory calculations, employing a set of computational tools, verified the role of Au⋯Au and π-holeCN⋯Cl noncovalent bonds in the spectrum of noncovalent forces.
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ISSN:2073-4352
2073-4352
DOI:10.3390/cryst13081177