Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1245, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2021.131028
Keywords
Cd(II) coordination polymer; Spectroscopic studies; Cyclic voltammetry; TD/DFT calculations; Electrostatic potentials (ESP); Hirshfeld surface analysis
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Funding
- Fundamental Research Funds of Gansu Province Universities [214152]
- Foundation of A Hundred Youth Talents Training Program of Lanzhou Jiaotong University [152022]
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A novel 1-D, 2-D, 3-D supramolecular cadmium(II) coordination polymer was synthesized and characterized, showing an infinite 1-D chain structure. The electronic structure and spectral features were analyzed using DFT methods, and the solid-state luminescence and electrochemical properties were investigated. The non-covalent interactions of the Cd(II) coordination polymer were quantified with Hirshfeld surface analysis.
A novel 1-D, 2-D, 3-D supramolecular cadmium(II) coordination polymer [Cd(L)(4)(NO3)(2)](n) (L = 4-methyl-2-(pyridin-3-yl)-1,2-dihydroquinazoline N-3-oxide) was synthesized and characterized by elemental analysis and spectroscopic methods at solid-state, as well as determined by X-ray crystallographic. X-ray structure revealed that had 4:1 ligand-to-metal ratio and was best described as slight distorted octahedral geometry with six-coordinated environment. In particular, it fostered into an infinite one-dimensional (1-D) chains coordination polymer without any non-covalent interactions. The geometry optimization and HOMO, LUMO energies level calculations were performed using DFT methods. Specifically, the electronic transitions and spectral features were carried out by TD-DFT calculations. The electrostatic potential (ESP) analysis was utilized to visualize electrophilic and nucleophilic attack sites on the molecule, which verified the existence of hydrogen bonds in the optimized geometry. In addition, the solid-state luminescence and electrochemical property of Cd(II) complex was also investigated. The non-covalent interactions of Cd(II) coordination polymer was quantified with Hirshfeld surface analysis using the CrystalExplorer program. (C) 2021 Elsevier B.V. All rights reserved.
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