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

  • EN Chifu
  • Z Tasiu
  • LS Taura
Keywords: Proguanil, Molecular Dynamics, ab initio, DFT Calculations.

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.

Published
2015-01-14
Section
Articles

Journal Identifiers


eISSN: 2006-6996
print ISSN: 2006-6996