Investigation of geometric and electronic properties of streptozotocin molecule by quantum mechanical methods

In this thesis, using the Density Functional Theory, the geometric parameters, molecular boundary orbital energies and electronic properties of the Streptozotocin molecule (total energy, dipole moment, electronegativity, chemical hardness and softness) were obtained by quantum mechanical methods. HOMO-LUMO boundary orbitals were calculated and information about the chemical reactivity of the molecule was obtained depending on these orbitals.