Abstract
The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studies. In the complex, Zn (II) was placed in the inner N2O2 compartment of the salen scaffold in square planar geometry and crystallized in the monoclinic space group P21/n. DFT and TDDFT calculations were performed to reproduce the experimentally observed structural and spectroscopic (IR and UV–vis) findings. The bonding of the Zn(II) framework in the [Zn(sal)](H2O) complex was explored in depth. The theoretical approaches employed were perturbation theory within the context of the natural bond orbital (NBO) framework, and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) analysis. The study begins by delineating the difference between the NBO and QTAIM approaches. This paper thus exhibits the supportive nature of NBO theory and QTAIM in discussion of the bonding in the [Zn(sal)](H2O) complex, when both the methodologies are used in combination.
Highlights
Among inorganic chemists, metal–ligand and metal–metal bonds have apprehended the hearts and minds since Warner’s and Cotton’s paramount discovery of coordination compounds and quadruple metal–metal bonds (σ + 2π + δ) in [Re2 Cl8 ]2−, respectively [1,2,3,4,5]
The inorganic system selected for study is the zinc complex of a salen-scaffold of square planar geometry that crystallizes as a dimer
This research work, contrasts with the understanding of Zn(II) complex bonding that has been gained from the analysis of the natural bond orbital (NBO) approach and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) methods
Summary
Metal–ligand and metal–metal bonds have apprehended the hearts and minds since Warner’s and Cotton’s paramount discovery of coordination compounds and quadruple metal–metal bonds (σ + 2π + δ) in [Re2 Cl8 ]2− , respectively [1,2,3,4,5]. This research work, contrasts with the understanding of Zn(II) complex bonding that has been gained from the analysis of the natural bond orbital (NBO) approach and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) methods. A comprehensive characterization of metal–ligand and metal–metal bonding has been carried out by examining the topology of electron density within the framework of QTAIM [57,58] It may proceed with molecular orbital (MO) theory to establish novel bonding solutions to chemical problems [59]. We demonstrate the supportive nature of NBO theory and QTAIM collectively by bridging the two methods in a dialogue of Zn–ligand bonding and Zn···Zn interactions in a Zn(II) complex of a salen-scaffold
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