Investigation of Quantum Computing and Structural Characteristics of Deferiprone Drug

Quantum calculations were employed to examine the electronic and structural properties ofDeferiprone, using the B۳LYP/۶-۳۱۱+G computational method. Various geometric parameters such as bondinglengths, angles, dihedral angles, and the energy gap between the Highest Occupied Molecular Orbital (HOMO)and the Lowest Unoccupied Molecular Orbital (LUMO) were investigated and analyzed

کلیدواژه ها:

Thalassemia ، Deferiprone ، HOMO-LUMO Gap ، DFT ، B۳LYP/۶-۳۱۱+G