Molecular structure, homo-lumo analysis and vibrational spectroscopy of the cancer healing pro-drug temozolomide based on dft calculations
The molecular structure and spectroscopic analysis of the Temozolomide molecule have been performed using the density functional theory in neutral and anion states as well as with the here addition of DMSO solvent.The 6-311G(d) basis set was employed to optimize the molecular structure of the TMZ molecule using the DFT/B3LYP method.The HOMO-LUMO en