International Journal of Computational and Theoretical Chemistry

Volume 2, Issue 2, March 2014

  • Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules

    Ituen, E. B., Asuquo, J. E., Ogede, O. R.

    Issue: Volume 2, Issue 2, March 2014
    Pages: 14-19
    Received: 22 April 2014
    Accepted: 7 May 2014
    Published: 30 May 2014
    Abstract: The frontier molecular orbitals (HOMO and LUMO) of stearic and linoleic acids were simulated using density functional theory (DFT) at the B3LYP/6-31G*basis set level with the use of Spartan ’10 wave function software with a view to comparing their reactivity and stability based on some theoretically calculated parameters. The total energy (absolute... Show More