Anti-corrosion Properties of 2-Phenyl-4(3H)-quinazolinone-Substituted Compounds: Electrochemical, Quantum Chemical, Monte Carlo, and Molecular Dynamic Simulation Investigation

Green inhibitor of carbon steel corrosion in 1 M hydrochloric acid:Eruca sativaseed extract (experimental and theoretical studies)

“…Adsorption may only occur in the part of the inhibitor molecule with the highest value for the easiest electron transfer. 138 The molecules of Eruca sativa seeds extract become Lewis base in the corrosion system, whereas carbon steel becomes Lewis acid. For bulk metals whose acid corrosion is induced by soft acids, soft-base inhibitors are the most effective.…”

“…It is a measure of the polarity of the bond and corresponds to the distribution of electrons in the molecule. 138 When the inhibitor has a large dipolemoment, it causes a strong interaction (dipole–dipole contact) on the iron surface, resulting in long-lasting adsorption on the carbon steel surface and better inhibition. 139 Due to the electrostatic attraction between an organic dipole and a charged alloy surface, physical adsorption of the organic retarder onto the metal surface is increased, and hence the bigger dipole moment of the adsorption molecules is favored ability.…”

Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies

“…The DFT, QTAIM, MESP and TST theories were used to give more supplementary information regarding the molecular structure of inhibitor and confirm the results obtained experimentally. Several quantum chemical descriptors that indicate structural characteristics of organic inhibitors ( SSBs and SSBH+ ), such as E HO(inh) (energy of the highest occupied molecular orbital), E BV(inh) , (energy of the lowest unoccupied molecular orbital), Fermi level energy (FEL) of Fe(110) and so on, were obtained [17] . DFT also provides a convenient theoretical framework for calculating global and local indices that describe chemical reactivity of chemical species quantitatively.…”

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H2SO4

“…As indicated by the measured C dl in Table 2, the level of C dl l in the inhibited aggressive acid medium was lower than the level in the uninhibited aggressive acid medium, indicating that both inhibitors decreased the local dielectric constant in 0.5 M H 2 SO 4 acid solution and increased the thickness of the double layer, which is consistent with the Helmholtz model represented by Equation ( 3). [59] C dl ¼ ee d…”