Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2(4-aminopyridine)2

Abstract

• The new polymeric 4-aminopyridine complex was obtained in crystal form in this study. • The FT-IR and single crystal XRD (SC-XRD) spectra of this complex were recorded. • In addition, various theoretical properties of this complex were calculated in the Gaussian 03 program and experimentally elemental and thermal analyzes were performed. • Various data obtained from this complex were also discussed. In this study, the crystal of the new [CdCl 2 (4-aminopyridine) 2 ] n metal compound based on 4-aminopyridine (4AP) and cadmium(II) chloride (CdCl 2 ) was synthesized and some of its spectroscopic and structural properties were investigated. This compound has been experimentally characterized using FT-IR spectroscopy, elemental, thermal analysis, and single crystal X-ray diffraction (SC-XRD) techniques. In addition, molecular modeling of this compound was performed using Density Functional Theory (DFT) B3LYP, LanL2Dz base sets. Some chemical properties of the metal compound were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. General information about the structural and chemical properties of metal compound has been obtained by considering the changes in the characteristic values of 4AP and CdCl 2 molecules. According to the crystallographic data, the [CdCl 2 (4AP) 2 ] n compound has an orthorhombic crystal system and the Fdd2 space group. It has been observed that the crystal structure of the obtained compound consists of N-H∙∙∙Cl and N-H•••N hydrogen bonds between 4AP and CdCl 2 molecules. The thermal behavior of this compound was obtained by examining the temperature dependent change of its mass in nitrogen gas environment.