Molecular modeling of most stable configurations of azocubane: DFT study of structural and energetically properties

Density functional theory (DFT) calculations have been used to investigate the structural properties, dipole moments, polarizabilities, Gibbs energies, hardness, electronegativity, HOMO/LUMO energies, chemical potentials, density of states and detonation properties of trans and cis configurations of azocubane. All properties have been obtained using the B3LYP functional and 6-31G(d,p) basis set. Also, IR, UV-Vis, CD and NMR spectra of the structures were simulated. The volumes of the structures computed to get the densities of the molecules. All calculations carried out in gas phase at temperature 293.15 k and pressure 1 atm. The simulation results revealed that the trans configuration of azocubane exhibits more stability, low reactivity and more detonation property as compared to the cis trans configuration of azocubane.