Theoretical confirmation of existence of X⋯Au non-covalent contacts

• Published in: Inorganica Chimica Acta 2018-02, Vol.471, p.126-129
• Main Author: Novikov, Alexander S.
• Format: Article
• Language: English
• Subjects: Analytical chemistry; Chemical bonds; Chemical compounds; Covalence; Density distribution; DFT calculations; Dichloromethane; Electron density; Gold; Non-covalent interactions; Organic chemistry; QTAIM; Topology
• ISSN: 0020-1693; 1873-3255
• DOI: 10.1016/j.ica.2017.11.009

The existence of X⋯Au non-covalent contacts was confirmed by using QTAIM analysis of the theoretical electron density distribution in model associates [Au(CN)2]−·CH2Cl2 and [AuBr2]−·(C2I4)4 obtained from the published X-ray structures. [Display omitted] •Existence of X⋯Au non-covalent contacts confirmed by using QTAIM analysis.•Energies for appropriate weak interactions are within the range 1.9–4.7 kcal/mol.•Relativistic approach gives higher estimates for strength of these contacts. The supramolecular assembly based on various intermolecular interactions involving metal centers currently is cutting edge topic in coordination chemistry community. Meanwhile, there are several reports whose authors simply did not pay any attention to the phenomenon of metal-involving X⋯Au (X = I, Cl) non-covalent contacts. We have proved the existence of such non-covalent interactions in model structures for the solvates [Au(CN)2]−·CH2Cl2 and [AuBr2]−·(C2I4)4 using DFT calculations followed by the topological analysis of the electron density distribution within the formalism of Bader’s theory (QTAIM method) based on the experimental geometrical parameters. The appropriate bond critical points (3, −1) were located and energies for these weak contacts (2–5 kcal/mol) were estimated.