Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

Abstract

Organic molecules have a profound impact on present-day technologies due to their structure, molecular interactions, ease of modification, and synthesis. The motivation of the present study is to synthesize a dielectric material at room temperature to accurately determine the optical properties the refractive index and dielectric constant and validate it using a computational method. Organic Schiff base compounds are synthesized in equimolar ratios with the host molecule Biphenyl-4-carboxaldehyde and guest molecules a family of distinct anilines using ultrasonication method. The advantages of this method over other conventional methods are a shorter reaction time, lower operating temperature, and easy work up with fewer amounts of solvents. Molecular aspects of synthesized Schiff bases were established by spectroscopic techniques i.e., IR, proton NMR and powdered x-ray diffraction methods showed that these results are consistent with the expected structure. Optical properties the refractive index and dielectric constant were recorded with a spectroscopic ellipsometer. Studies of computational methods provided optimized molecular structures with minimum energy with wavenumbers in agreement with recorded spectra. Quantum mechanical descriptors provide information on electronic and optical properties and help to visualize the corresponding changes in electron density using the Gaussian 16 package. The results of spectroscopic studies are in agreement with computed studies indicating that synthesized Schiff bases are active dielectric materials with major role of nitro compounds best suitable for optical and electronic properties with increased dielectric constant, refractive index and reduced energy.