Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Isocyanide π-Hole Interactions Supported by Aurophilic Forces

Andrey S. Smirnov
,
Mikhail A. Kinzhalov
ORCID logo ,
Rosa M. Gomila
,
Antonio Frontera
ORCID logo ,
Nadezhda A. Bokach
ORCID logo ,
Vadim Yu. Kukushkin
* ORCID logo
Version 1 : Received: 11 July 2023 / Approved: 11 July 2023 / Online: 11 July 2023 (11:17:30 CEST)

A peer-reviewed article of this Preprint also exists.

Smirnov, A.S.; Kinzhalov, M.A.; Gomila, R.M.; Frontera, A.; Bokach, N.A.; Kukushkin, V.Y. Isocyanide π-Hole Interactions Supported by Aurophilic Forces. Crystals 2023, 13, 1177. Smirnov, A.S.; Kinzhalov, M.A.; Gomila, R.M.; Frontera, A.; Bokach, N.A.; Kukushkin, V.Y. Isocyanide π-Hole Interactions Supported by Aurophilic Forces. Crystals 2023, 13, 1177.

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 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.

Keywords

gold(I) complexes; isocyanide ligands; π-hole interactions; aurophilic interactions

Subject

Chemistry and Materials Science, Inorganic and Nuclear Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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