Theoretical Investigation of novel bis azo compounds using DFT
sabah abbas2023, Journal of Kufa for Chemical Sciences
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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.
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