A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine

This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results were exhibited as tables. Some calculated results, such as HOMO-LUMO boundary orbitals and electrostatic potential map, were also given as graphics and pictures.