Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)

This study provides thorough computational and experimental assessments of four types of novel synthesized thiosemicarbazones. The compounds were effectively synthesized using a condensation reaction between thiosemicarbazide and fluorenone, producing a remarkable range of 70–88%. Additional chemical structures were examined utilizing spectroscopic methods, including Fourier-transform infrared spectroscopy (FTIR), NMR spectroscopy, and ultraviolet-visible spectroscopy. The computational analyses utilized DFT using the M06/6-311G (d, p) technique. The electrical characteristics, including the stability of orbitals via energy exchange between a donor and acceptor, can be evaluated by natural bond orbital (NBO) analysis. The nonlinear optical (NLO) properties were analyzed to detect any prohibited energy gaps. FTIR and UV-visible data were computed using the identical M06/6–311G (d, p) level of theory. The NBO test has confirmed the occurrence of charge separation due to the efficient transfer of electrons from the donor to the acceptor unit over the π bridge. The molecular chemical softness and hardness are dependable indications of a molecule’s chemical stability. A significant magnitude of the absolute value of polarizability and hyper-polarizability indicates considerable dispersion of electric charge. The outcomes derived from Density Functional Theory (DFT) generally align well with experimental findings.