Quantenchemische Bewertung von Nitron als Inhibitor der Korrosion

Quantum chemical evaluation of Nitron as a corrosion inhibitor Eliminating as much as possible the physical factors which might have a bearing, the efficiency of Nitron (having meso-ionic structure) as an inhibitor of the corrosion of Fe 99.999 in 5% HCl has been investigated and evaluated in terms of quantum chemistry. According to this evaluation the inhibiting efficiency increases with the energy of the HOMO because the ionisation potential is then reduced and the molecule can more easily act as an electron donator. Certain positions in the Nitron molecule which are characterized by increased electron density are thus in a position with their own electrons to participate in the bond formation between inhibitor and metal.