Insight into the Electron Density Distribution in an O, N‐Heterocyclic Stannylene by High‐Resolution X‐ray Diffraction Analysis. Issue 6 (16th January 2019)

• Record Type: Journal Article
• Authors: Chegerev, Maxim G.; Piskunov, Alexandr V.; Tsys, Kseniya V.; Starikov, Andrey G.; Jurkschat, Klaus; Baranov, Evgeny V.; Stash, Adam I.; Fukin, Georgy K.
• Is Part Of: European journal of inorganic chemistry. Issue 6(2019)
• Page Start: 875
• Page End: 884
• Publication Date: 2019-01-16
• Subjects: Metallacycles -- N, O ligands -- Electronic structure -- Metal‐metal interactions -- Tin; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201801383
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract : In this paper we present the synthesis and results of a high‐resolution single‐crystal X‐ray diffraction experiment on the O, N‐heterocyclic stannylene ( t BuAPSn) (1 ) containing the chelate ligand 4, 6‐di‐ tert ‐butyl‐N‐ tert ‐butyl‐ o ‐amidophenolate. The experimental work is accompanied by a charge density study based on a topological analysis according to quantum theory of atoms in molecules (QTAIM) together with a NBO calculation of the crystal packing fragment containing a Sn‐Sn bond. According to QTAIM, the Sn‐Sn interaction is covalent (∇ 2 ρ(r)<0, h e (r)<0). In the view of NBO analysis, there are two donor‐acceptor bonding interactions between the tin atoms of adjacent molecules. The Sn‐Sn bond energy evaluated by the Espinosa‐Molins‐Lecomte correlation is equal to ‐ 9.1 kcal/mol. We carried out the investigation of source function not only in CP(3, ‐1) on the Sn‐Sn bond but also on NCI‐defined isosurface (λ2 <0). The source function shows that the electron density from the Sn basins extensively contributes to the formation of this Sn–Sn bond in1 . Abstract : The new low‐valent tin complex is a chain of dimers in the solid state. The dimer is formed by intermolecular N→Sn interactions. The dimers are linked via intermolecular Sn‐Sn interactions at an unprecedented large distance of 3.3523(2) Å.