The computational study of the tautomerization of Dacarbazine in a biological system: The DFT approach

Document Type : Research Paper


1 Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran

2 Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran,



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.

Graphical Abstract

The computational study of the tautomerization of Dacarbazine in a biological system: The DFT approach


  • Applying a theoretical investigation to the tautomerization mechanism
  • Applying an accurate method by diffuse orbitals
  • Calculation of physico-chemical parameters
  • Simulation of biochemistry media


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