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 in | Crystals (Basel) Vol. 13; no. 8; p. 1177 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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01.08.2023
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| ISSN | 2073-4352 2073-4352 |
| DOI | 10.3390/cryst13081177 |
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| Abstract | 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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| AbstractList | 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. Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished the gold(I) compound [AuCl(CNC[sub.6]H[sub.3]-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-hole[sub.CN]⋯Cl interactions. These two types of structure-determining interactions are complementary to each other, and the system of Au⋯Au and C[sub.CN]⋯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-hole[sub.CN]⋯Cl noncovalent bonds in the spectrum of noncovalent forces. |
| Audience | Academic |
| Author | Bokach, Nadezhda A. Smirnov, Andrey S. Gomila, Rosa M. Kukushkin, Vadim Yu Frontera, Antonio Kinzhalov, Mikhail A. |
| Author_xml | – sequence: 1 givenname: Andrey S. surname: Smirnov fullname: Smirnov, Andrey S. – sequence: 2 givenname: Mikhail A. orcidid: 0000-0001-5055-1212 surname: Kinzhalov fullname: Kinzhalov, Mikhail A. – sequence: 3 givenname: Rosa M. surname: Gomila fullname: Gomila, Rosa M. – sequence: 4 givenname: Antonio orcidid: 0000-0001-7840-2139 surname: Frontera fullname: Frontera, Antonio – sequence: 5 givenname: Nadezhda A. orcidid: 0000-0001-8692-9627 surname: Bokach fullname: Bokach, Nadezhda A. – sequence: 6 givenname: Vadim Yu orcidid: 0000-0002-2253-085X surname: Kukushkin fullname: Kukushkin, Vadim Yu |
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| Snippet | 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... Treatment of the [AuCl(tetrahydrothiophene)] complex with 4-chloro-2-iodo-1-isocyanobenzene furnished the gold(I) compound [AuCl(CNC[sub.6]H[sub.3]-4-Cl-2-I)]... |
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| SubjectTerms | 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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| Title | Isocyanide π-Hole Interactions Supported by Aurophilic Forces |
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