Title of article
The computational study of the tautomerization of Dacarbazine in a biological system: The DFT approach
Author/Authors
Najibzade, Yasaman Department of Chemistry - Kerman Branch - Islamic Azad University, Kerman, Iran , Sheikhhosseini, Enayatollah Department of Chemistry - Kerman Branch - Islamic Azad University, Kerman, Iran , Akhgar, Mohammad Reza Department of Chemistry - Kerman Branch - Islamic Azad University, Kerman, Iran , Ahmadi, ali Department of Chemistry - Kerman Branch - Islamic Azad University, Kerman, Iran
Pages
6
From page
55
To page
60
Abstract
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 structures’ band gap energy were performed. Estimation of electronic parameters, such as electrophilicity, electronegativity, softness, and hardness, were also investigated to determine the compound’s reactivity in a biological media.
Farsi abstract
فاقد چكيده فارسي
Keywords
DFT , Dacarbazine , Tautomer , Electronic parameter , Anti-cancer
Journal title
Journal of Particle Science and Technology
Serial Year
2020
Record number
2629854
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