Theoretical Investigation of novel bis azo compounds using DFT

Abstract

In this work, theoretical computations were performed using the Gaussian application. The results of theoretical calculations applying the density functional theory method (DFT) revealed that the azo group of -N=N- possesses a UV spectrum computed employing DFT-TD in the range of 250-500 nm. Several physical parameters were also calculated in this study, including Dipole moment (μ; Debye), HOMO and LUMO energies (EHOMO, ELUMO), energy gap (ΔEg in ev), ionization energy (IP in ev), electronic affinity, hardness, electronegativity, and the electrophiles (Ꞷ, Ꞷ, EA, ɳ, in ev), respectively