Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H2O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation

Crystals

Sartaj Tabassum¹  Mohammad Usman¹  MohammadH. Jaafar²  Maymonah Abu Khanjer²  RaisAhmad Khan²  Ali Alsalme²  Walaa Alharbi³  KhadijahH. Alharbi⁴ 

[1] Department of Chemistry, Aligarh Muslim University, Aligarh-202002, India;Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 62529, Saudi Arabia;Department of Chemistry, Science and Arts College, Rabigh Campus, King Abdulaziz University, Jeddah 21911, Saudi Arabia;

关键词: crystal structure;    metal–ligand bonding;    Zn···Zn interaction;    NBO;    QTAIM;    ELF;   

DOI  :  10.3390/cryst10040259

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown