# A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine
## 2 Materials and Methods  
### Computational Details  
For computational analysis of the molecule, two main methods were used with two basis sets for each, in the SPARTAN-14 quantum chemistry suit. HF method was used with 3-21G and 6-31G\({}^{*}\) basis sets while DFT was used with EDF2 and B3 LYP in \begin{table}
\begin{tabular}{l c c c} \hline \hline
**Properties** & **Lumefantrine** & **Artemeter** & **4-Aminquinoline** \\ \hline Molecular Formulae & C\({}_{30}\)H\({}_{32}\)Cl\({}_{3}\)NO & C\({}_{16}\)H\({}_{26}\)O\({}_{5}\) & C\({}_{9}\)H\({}_{8}\)N\({}_{2}\) \\ Molecular weight (amu) & 528.9 & 298.37 & 144.17 \\ Physical State/Color & Yellow Solid Powder & White to pale yellow & Powder to crystalline, \\ Density (g/cm\({}^{3}\)) & 1.252 & 1.0733 & 1.1148 \\ Topological Polar Surface Area & 23.5 Å\({}^{2}\) & 46.2 Å\({}^{2}\) & 38.9 Å\({}^{2}\) \\ Melting Point (\({}^{\circ}\)C) & 128 \({}^{\circ}\)C–131 \({}^{\circ}\)C & 86–90 \({}^{\circ}\)C & 151.0–155.0 \({}^{\circ}\)C \\ Boiling Point (\({}^{\circ}\)C) & 642.5 \({}^{\circ}\)C & 359.79 \({}^{\circ}\)C & 312.78 \({}^{\circ}\)C \\ Refractive Index & 1.633 & 1.518 & 1.708 \\ Solubility & DMF, Chloroform Ethyl Acetate & 12 mg/L (in water) & Slightly soluble in water \\ Lipophilicity (logP) & 9.19 & 3.48 & 2.0–2.5 \\ \hline \hline \end{tabular}
\end{table} 
Table 1: Physicochemical properties of anti-malarial compounds. 6-31G* [20,21], and the obtained results have been tabulated and discussed under corresponding divisions. The 6-31G* basis set is a commonly used basis set in computational chemistry that provides a balance between accuracy and computational efficiency. While the superiority of a basis set can vary depending on the specific application, here are some general advantages of the 6-31G* basis set compared to other basis sets:  
1. Efficiency: The 6-31G* basis set is relatively compact compared to larger basis sets such as 6-311++G** or aug-cc-pVTZ. This compactness makes calculations using the 6-31G* basis set computationally more efficient, requiring less memory and shorter computation times. It is often a good choice for preliminary calculations or screening large systems. 2. Cost-effectiveness: The computational cost of calculations with the 6-31G* basis set is typically lower compared to higher-level basis sets. This makes it a cost-effective choice for routine calculations or when dealing with large-scale simulations where computational resources may be limited. 3. Accuracy for organic molecules: The 6-31G* basis set has been specifically optimized for accurate calculations of organic molecules. It includes polarization functions, which allow for a better description of electron correlation effects and improved accuracy for properties, such as molecular geometries, bond lengths and vibrational frequencies. 4. Transferability: The 6-31G* basis set has been extensively tested and widely used for a variety of organic systems. Its parameters have been carefully optimized to reproduce experimental data for a broad range of molecules. As a result, it can be considered a reasonably transferable basis set that provides reliable results for many chemical systems. 5. Compatibility: The 6-31G* basis set is available in many popular quantum chemistry software packages, making it easily accessible for researchers. Its widespread use ensures compatibility with a range of computational tools and facilitates comparison and reproduction of results across different studies. The inclusion of HF 3-21G, HF 6-31G*, DFT/EDF2 6-31G* and DFT/B3 LYP 6-31G* basis sets in the same study was a deliberate choice to conduct a comparative investigation. This approach enables a comprehensive analysis of the system by exploring the trade-offs between computational efficiency and accuracy and by evaluating the performance of different methods. The use of multiple basis sets facilitates a more robust and nuanced understanding of the system's properties, thereby enhancing the scientific rigor of the study [22].