Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium

Abstract

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of the molecule were computed using DFT calculations. As a result, the optimized geometry shows a good agreement with the similar experimental results.