investigating dft study and nbo analysis in different solvents on se₂x₂ (x: f, cl, and br) compounds

By natural bond orbital (nbo) analysis, the structure of diselenium dihalide se2x2 (x: f, cl, and br) for the c2 conformation was investigated in the presence of water, acetone, dmso, and methanol solvents, as well as in the gas phase. the second-order energy related to the delocalization of electrons (e2) increases with the dielectric constant of the solvents. the dipole moment is directly related to second-order energy corresponding to the delocalized electrons i→j. in this study, structural and thermodynamic parameters, along with potential chemical (μ) and electronegativity (χ) factors were investigated using b3lyp/ aug-cc-pvqz calculation method. in solvents such as water, dmso, methanol and acetone with dielectric constants of 80, 47.2, 33, and 20.7, respectively, the homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energies were calculated. the thermodynamic parameters of corrected electronic energy (e0 = eel + zpe), enthalpy (h = e + rt), and gibbs free energy (g = h-ts) were investigated.