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

• The Cd(II) coordination polymer was synthesized and structural characterized by spectroscopic methods and single-crystal X-ray diffraction. • The solid-state luminescence properties of L and Cd(II) coordination polymer were measured. • Time dependent DFT calculations on the optimized structure of the Cd(II) complex allowed for the assignment of specific electronic transitions in the UV–Vis spectrum. • The calculated HOMO and LUMO energies show the character of the Cd(II) complex and the nucleophilic and electrophilic attack sites were confirmed with electrostatic potential (ESP) calculations. • Non-covalent supramolecular interactions in the crystal structure were quantified by means of Hirshfeld surface analysis. A novel 1-D, 2-D, 3-D supramolecular cadmium(II) coordination polymer [Cd(L) 4 (NO 3) 2 ] n (L = 4-methyl-2-(pyridin-3-yl)-1,2-dihydroquinazoline N3-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. A new 1D chain Cd(II) coordination polymer, [Cd(L) 4 (NO 3) 2 ] n , was synthesized and characterized by elemental analysis and spectroscopic methods at solid-state. The Cd(II) coordination polymer was in six-coordinated environment and developed into an infinite 1-D chain, 2-D layer and 3-D supramolecular framework. The structural of Cd(II) coordination polymer have been amended markedly and the HOMO, LUMO energies level were calculated by TD/DFT. The electrostatic potential (ESP) calculations were utilized to analyse electrophilic and nucleophilic attack sites on the molecule. The consequence of cyclic voltammetry of Cd(II) coordination polymer revealed an irreversible couple Cd(II)/Cd(0) reduction process. The non-covalent interactions were quantified with Hirshfeld surfaces using the CrystalExplorer program. [Display omitted] [ABSTRACT FROM AUTHOR]