Theoretical and Experimental Salvation of Nano Copper Sulfate Interacted with ۱۸-crown-۶ in Water

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of ۱۸-crown-۶were investigated using Density Functional Theory DFT) calculations at the B۳LYP/۶-۳۱۱G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles. Natural bonding orbital analysis has been analyzed in terms of the hybridization of each atom, natural charges (Core, Valence, and Rydberg), bonding and antibonding orbital's second-order perturbation energy (E(۲)). The calculated EHOMO and ELUMO energies of the title molecule can be used to explain the charge transfer in the molecule and to calculate the global properties; the chemical hardness (η), softness(S), global electrophilicity index (w), and electronegativity (χ). The NLO parameters: static dipole moment (µ), polarizability (α), anisotropy polarizability (Δα), first-order hyperpolarizability (βtot) and third-order hyperpolarizability ⟨γ⟩), of the studied molecule have been calculated at the same level of theory.The Molecular Electrostatic Potential (MEP) and ElectroStatic Potential (ESP) for the title molecule were investigated and analyzed. Also, the electronic absorption spectra were discussed by time-dependent density functional theory (TD-DFT) calculations in ethanol and water solvents. From the experimental conductance measurements, the association thermodynamic parameters (KA, ∆GA, ∆HA, and ∆SA) and complex formation thermodynamic parameters (Kf, ∆Gf, ∆Hf, and ∆Sf) of nano-CuSO۴ in presence of ۱۸-crown-۶ as a ligand in ۱۰% ethanol-waterer solvents at different temperatures (۲۹۸.۱۵, ۳۰۳.۱۵, ۳۰۸.۱۵ and ۳۱۳.۱۵K) were applied and calculated.

کلیدواژه ها:

DFT/TD-DFT ، NLO and NBO analysis ، UV-spectra ، association parameters ، formation parameters ، nano-CuSO۴ ، ۱۸-crown-۶