Article citationsMore>>

R. G. Parr and W. Yang, “Density-Functional Theory of Atoms and Molecules,” Oxford University Press, Oxford, 1989.

has been cited by the following article:

• TITLE: DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives

  AUTHORS: Nuha Ahmed Wazzan, Fatma Mohamed Mahgoub

  KEYWORDS: Pyrazolopyrimidine Derivative; Corrosion Inhibitors; Adsorption; DFT Calculations; Fukui Function

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.4 No.1, January 29, 2014

  ABSTRACT: The inhibition performance of 5-tolyl-2-phenylpyrazolo[1,5-c] pyrimidine-7(6H)thione (Tolyl), 5-tolyl-2-pheenylpyrazolo[1,5-c]pyrimidine-7(6H)one (Inon) wasinvestigated as corrosion inhibitors using density functional theory (DFT) at the B3LYP/6-31+G(d,p) level of theory. The calculated quantum chemical parameters correlated to the inhibition efficiency are:thehighest occupied molecular orbital energy(EHOMO),thelowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔEL-H), dipole moment (μ), ionization energy (Ι), electron affinity(Α), absolute electronegativity (χ), absolute hardness (η), absolute softness (σ), the fraction of electron transferred (ΔN), and the total energy (Etot)whichwere calculated. The local reactivity has been analyzed through the Fukui function and local softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The success of DFT calculations in predicting the inhibition efficiencywasassessed.