Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) can be used to […]
Theoretical study of the electronic structure using, Density Functional Theory (DFT) calculations at the B3PW91/6-31G (d) level of theory have been employed to the TM@C34 (TM =Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in order to investigate the geometries, electronic structures, binding energies, linear polarizability ⟨Δ ⟩, first order hyperpolarizability ⟨ ⟩, natural […]