INVESTIGATION OF STRUCTURAL PROPERTIES OF FERROCENE-DERIVED CHALCONE COMPOUNDS

Ferrocene derived chalcone compounds were completed at M06-2X/6-31+G(d)(LANL2DZ) level in water phase. Structural properties (geometric structure, bond lengths and angles), spectral electronic properties and nonlinear optical properties (NLO) of the relevant compounds were examined. Geometric parameters of these compounds and their electronic structures were reported. HOMO-LUMO energy gap (6.35-6.77 eV) indicated high stability of the compounds, while MEP maps revealed that carbonyl oxygens have biological interaction potential. IR spectra of ferrocene derived chalcone compounds were calculated in water phase. Absorption bands were observed between 190-285 nm in UV-Vis spectrum. In NLO analysis, FC9 and FC10 compounds were determined to have high second-order polarizability (βtot) values (FC10: 1892.80 a.u.), and FC6 compound had the highest dipole moment (1.98 Debye). Overall, the calculated molecular parameters indicate that ferrocene-derived chalcone compounds have the potential to interact with biological and chemical systems. These findings provide a theoretical basis for further experimental studies and are suggested to be evaluated in pharmaceutical and biotechnological applications.