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.