Crystallographic, spectroscopic, TD/DFT calculations and Hirshfeld surface analysis of cadmium(II) coordination polymer containing pyridine ring

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.