Theoretical and Experimental Analysis of 3-(4-{9-[4-(3, 4-Dicyanophenoxy) Phenyl]-9 h-Fluoren-9 Yl} Phenoxy) Phthalonitrile Interactions with Cobalt and Nickel Chlorides.

Abstract

This study provides a comprehensive theoretical and experimental analysis of the interactions between 3-(4-{9-[4-(3, 4-dicyanophenoxy) phenyl]-9 H-fluoren-9-yl}phenoxy)phthalonitrile and metal chlorides, focusing specifically on nickel chloride (NiCl₂) and cobalt chloride (CoCl₂). Combining Density Functional Theory (DFT) calculations with various spectroscopic techniques and electrochemical methods, the research explores the binding mechanisms and the electronic changes induced by the metal chlorides. DFT calculations, using the B3LYP functional and a 6-31G basis set for ground-state optimization, revealed significant modifications in the HOMO-LUMO energy gap upon coordination with the metal chlorides, indicating notable shifts in the compound's electronic properties. Experimental data from UV-visible and fluorescence spectroscopy confirmed the formation of metal-ligand complexes, with observed shifts in absorption and emission spectra that corresponded with theoretical predictions. Further electrochemical insights were obtained through cyclic voltammetry, demonstrating an enhanced electron transfer process due to the metal ion interactions. These findings highlight how the inclusion of NiCl₂ and CoCl₂ significantly influences the electronic and optical characteristics of the phthalonitrile compound, suggesting their potential applications in optoelectronic devices and catalytic systems. This multidisciplinary approach provides a deeper understanding of metal-organic interactions and emphasizes the compound's promise in material science applications.