Theoretical Investigation of novel bis azo compounds using DFT
DOI:
https://doi.org/10.36329/jkcm/2023/v3.i1.11610Keywords:
bis azo, dye, DFT approach, HOMO, LUMOAbstract
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
Downloads
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Journal of Kufa for Chemical Sciences
This work is licensed under a Creative Commons Attribution 4.0 International License.
Open-access Statement
The journal « Journal Of Kufa For Chemical Sciences» provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Full-text access to scientific articles of the journal is presented on the official website in the Archives section.
This is in accordance with the BOAI definition of open access. The licensing policy is compatible with the overwhelming majority of open access and archiving policies.
The journal «Journal Of Kufa For Chemical Sciences» is an open access journal, which means all its content is freely available without charge to the user or his/her institution. Users are allowed to read, download, copy, distribute, print, search, or link to the full texts of the articles, or use them for any other lawful purpose, without asking prior permission from the publisher or the author as long as they cite the source.The journal is licensed by Creative Commons Attribution International( CC Attribution 4.0) .
