Analysis Of The Trans Configuration Of Azocubane

Abstract
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.
Keywords: Azocubane, Cis and trans configurations, DFT study, Stability, Reactivity.
Introduction
Cubane, first appeared on the scientific research stage after painstaking experimentation and was conclusively synthesized by Eaton and Cole in 1964 [1].
This means it uses light in the visible and adjacent (near-UV and near-infrared [NIR]) ranges [23]. The absorption or reflectance in the visible range directly affects the perceived color of the chemicals involved. In this region of the electromagnetic spectrum, molecules undergo electronic transitions [24]. Figure 4 shows the UV-Vis spectra of CAC and TAC. As seen from the data of Table 4, the electron transition from HOMO-2 orbital to LUMO orbital of trans isomer of azocubane (TAC) is happened at 251.7 nm. In contrast, three electronic transitions are happened in CAC. The important one corresponds to the transition from HOMO-1 orbital to LUMO orbital. It is observed this transition is done at 248.9