Study of the molecular structure, electronic and chemical properties of Rubescin D molecule

Abstract The electronic structure, spectroscopic (IR, Raman, NMR) and NLOs properties of Rubescin D have been evaluated. Good agreement with experimental results were found for 3JH-H coupling constant, IR intensity, 1H NMR, and 13C NMR. The IR and Raman vibrational frequencies were interpreted. The global reactivity descriptors were calculated. Hyperpolarizability, polarizability, dipole moment and energy gap values permit us to conclude that Rubescin D, has good linear and nonlinear optical applications and can be used as insulator in many electronics devices. During polarization of Rubescin D, the charge is transfer between the x and y direction.