QTAIM and ELF topological analyses of zinc-amido complexes

• Published in: Research on chemical intermediates Vol. 47; no. 1; pp. 377 - 395
• Main Authors: Lepetit, Christine, Kahn, Myrtil L.
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 2021; Springer Nature B.V; Springer Verlag
• Subjects: Catalysis; Chemical Sciences; Chemistry; Chemistry and Materials Science; Coordination chemistry; Density functional theory; Inorganic Chemistry; Nanoparticles; Physical Chemistry; Quantum theory; Topology; Zinc oxide; Zinc-amido bond; Topological analyses; QTAIM; ELF; Fukui indices
• ISSN: 0922-6168; 1568-5675
• DOI: 10.1007/s11164-020-04328-z

The structures of three dinuclear zinc-amido complexes, involved in the very first step of the preparation of zinc oxide nanoparticles via an organometallic route, have been investigated by density functional theory computational studies. The various zinc–nitrogen and zinc–cyclohexyl bonds are finely characterized using quantum theory of atoms in molecules and electron localization function (ELF) topological analyses. The results are compared to the topological analyses of parent zinc-amido or zinc-alkyl complexes, for which an experimental structure has been already reported. The original two-component dative zinc-amido bond is unravelled by ELF topological analysis. Fukui indices condensed on the ELF basins allow for the comparison of the chemical reactivity of the three dinuclear zinc-amido complexes. The larger sensitivity to electrophilic attack of the terminal zinc-amido bonds with respect to the bridging intracyclic zinc-amido bonds or with respect to the terminal zinc–cyclohexyl bonds is evidenced.