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) was?investigated as corrosion inhibitors using density function...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) was?investigated 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:?the?highest occupied molecular orbital energy(EHOMO),?the?lowest 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)?which?were 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 efficiency?was?assessed.展开更多
文摘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) was?investigated 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:?the?highest occupied molecular orbital energy(EHOMO),?the?lowest 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)?which?were 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 efficiency?was?assessed.
