Theoretical Analysis of the Reactivity of Carmustine and Lomustine Drugs

Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. is given intravenously, while administered orally. They both act anti-cancer drugs; could be used treat brain tumors. To know correct synthesis reactivity of molecules, structural analysis very important. This research indicates characterization carmustine drugs by quantum chemical measurements. The aforementioned compounds were optimized bandgap energies calculated using DFT HF methods at various basis sets. For all calculations, B3LYP/6-311++G level has been chosen. two some parameters such bond length, angle, dihedral angle calculated. Also, HOMO – LUMO predict more molecule; calculations included ionization potential, electron affinity, electronegativity, dipole moment properties, hardness, softness. Moreover, electrostatic molecular potentials Mulliken atomic charges also described. All calculation results showed compared carmustine.