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
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
