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

Several [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 have been...

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Bibliographic Details
Published inJournal of organometallic chemistry Vol. 898; p. 120878
Main Authors Ayala, Regla, Galindo, Agustín
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.10.2019
Subjects
Cyclopentadienyl
DFT
Dizinc
Organometallic complexes
QTAIM
Zinc
Organometallic complexes
DFT
Dizinc
Cyclopentadienyl
Zinc
QTAIM
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Summary:Several [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 have 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. [Display omitted] •A theoretical study of non-symmetric complexes [CpZn2Ln] has been carried out.•Complex formation is exergonic, while disproportionation is endergonic.•Cyclopentadienyl substituent favours the dizinc bond strength.•Increasing the steric protection of [ZnLn] fragment stabilizes Zn–Zn bond.•Source Function and NBO analyses allow to differentiate non-symmetric compounds.
ISSN:0022-328X
1872-8561
DOI:10.1016/j.jorganchem.2019.120878