A QTAIM and DFT study of the dizinc bond in non-symmetric [CpZn2Ln] complexes

Publication date: Available online 31 July 2019Source: Journal of Organometallic ChemistryAuthor(s): Regla Ayala, Agustín GalindoAbstractSeveral [Zn2L2] and [CpZn2Ln] dizinc compounds have been studied by density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) in order to compare the nature and topology of the Zn–Zn bond in symmetrical and non-symmetrical complexes. The stability of these complexes haven been evaluated on the basis of the formation energies. The disproportionation reaction has also been analysed indicating that symmetric complexes are less stable than non-symmetric ones. To certain extent, the properties of the [CpZn2Ln] complexes are between those of the [Zn2L2] and [Zn2Cp2] compounds. The asymmetry of the [CpZn2Ln] compounds is illustrated in terms of the topological properties, especially in the Source Function (SF) and Natural Bond Orbital (NBO) analysis.Graphical abstract

Source: Journal of Organometallic Chemistry - August 1, 2019 Category: Chemistry Source Type: research