%0 Journal Article
%T The computational study of the tautomerization of Dacarbazine in a biological system: The DFT approach
%J Journal of Particle Science and Technology
%I Iranian Research Organization for Science and Technology
%Z 2423-4087
%A Najibzade, Yasaman
%A Sheikhhosseini, Enayatollah
%A Akhgar, Mohammad Reza
%A Ahmadi, Sayed Ali
%D 2020
%\ 04/01/2020
%V 6
%N 1
%P 55-60
%! The computational study of the tautomerization of Dacarbazine in a biological system: The DFT approach
%K DFT
%K Dacarbazine
%K Tautomer
%K Electronic parameter
%K Anti-cancer
%R 10.22104/jpst.2021.4625.1181
%X The aim of this study was to examine dacarbazine tautomerization with the density functional theory, where two tautomer structures have been indicated. The B3LYP/ 6-311G++ (d, p) , 6-311(d, p), and 6-311 quantum methods were considered to calculate the relative energies transferred between two structures. Also, calculations of the HOMO, LUMO, as well as the structuresâ€™ band gap energy were performed. Estimation of electronic parameters, such as electrophilicity, electronegativity, softness, and hardness, were also investigated to determine the compoundâ€™s reactivity in a biological media.
%U https://jpst.irost.ir/article_1021_b75c1c1e0a305da45285e80d2c3ea677.pdf