RHF and DFT study of the molecular properties of the malaria drug proguanil in different environments

Abstract

The molecular geometries of the common malaria drug Proguanil in gas phase, water and Ethanol have been studied using ab- initio Quantum Chemical calculations at the Restricted Hartree-Fock (RHF) level of theory by employing 6-31+G basis set. Density functional calculation at the Becke3LYP (B3LYP) have been carried out by employing 6-31+G basis set for inclusion of electron correlation. The molecular structure, dipole moment, charge transfer, polarizability and energy were calculated. The shortest bonds were found to be H10-N20, H11-N17, H12-N16, N18-H22 with bond lengths less than 1 Å . The dipole moments, thermal energies and polarizabilities were found to be higher in water compared to gas phase and ethanol at both levels of theory.

Keywords: Proguanil, Molecular Dynamics, ab initio, DFT Calculations.