A new zinc(II) complex, [Zn(CB)2(INA)2] (where CB is 4-chlorophenylacetate and INA is 4-pyridine carboxamide) was synthesized. The structure of the complex was characterized by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction technique. Besides, the thermal stability of the complex was investigated by TGA/DTA analysis method. Moreover, the optical absorption and the emission features of the complex were examined by using UV-Vis and fluorescence spectrophotometers, respectively. Furthermore, Density Functional Theory (DFT) calculations were carried out to support the experimental results. Accordingly, it was determined that the complex crystallized in a monoclinic system with space group Pc, a = 8.3329 (2) Å, b = 25.6530 (4) Å, c = 13.5048 (3) Å, α = 90°, β = 91.703 (3)° and γ = 90°. The complex consists two crystallographically independent molecules. In each molecule, the ZnII ion adopts a distorted trigonal pyramidal coordination formed by two O atoms from the two 4 chlorophenylacetate ligand and two N atoms of the two 4-pyridine carboxamide ligands. It was observed that the linear absorption spectra of the complex were similar to linear absorption spectra of the semiconductors. In addition, two emission peaks were observed in the fluorescence spectra which could be due to the formation of excimer and the interactions of the benzene and pyridine rings. The energy gap (ΔEgap = ELUMO - EHOMO) of the complex has been calculated as 3.712 eV and this value is very close to the experimentally measured value (3.86 eV). Therefore, because of higher fluorescence intensity of emission peak that was observed between 309 and 556 nm wavelength besides other traits, the complex could potentially be used in the blue light OLED application by filtering of the emission peak around 710 nm wavelength. Graphical Abstract It was reported synthesis and spectroscopic, structural and optical characterization of a new complex that is Zn(II) of 4-Chlorophenylacetate with isonicotinamide. The complex characterized by elemental analysis, Single crystal X-ray diffraction and FT-IR Spectroscopy. Thermal stabilities of the complex have also been investigated. The studying of the optical absorption and fluorescence spectra of the prepared complex is very important for the determination of the optical application areas. The fluorescence measurements showed that these materials are much suitable for application area of the detection of nitroaromatic explosives. In addition to the Density Functional Theory (DFT) calculations were carried out to support the experimental results. It was reported synthesis and spectroscopic, structural and optical characterization of a new complex that is Zn(II) of 4-Chlorophenylacetate with isonicotinamide. The complex characterized by elemental analysis, Single crystal X-ray diffraction and FT-IR Spectroscopy. Thermal stabilities of the complex have also been investigated. The studying of the optical absorption and fluorescence spectra of the prepared complex is very important for the determination of the optical application areas. In addition to the Density Functional Theory (DFT) calculations were carried out to support the experimental results.
Keywords: 4-Chlorophenylacetic acid; DFT; Fluorescence; Optical absorption; Zn complex.