Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid

Corrosion Inhibition of Mild Steel in Aqueous Sulfuric Acid Solution Using Heterocyclic Mercapto Compounds – An Experimental and Theoretical Study

“…The dipole moment tells about the polarity of the molecule. Numerous researchers in the area of corrosion science have established that an increase in the inhibition efficiency is related to the increase in the dipole moment [3,7].The dipole moment for the studied compounds is the highest for 4MT, which concedes well with our experimental results. Some molecular properties do not only indicate the reactivity of molecules but also indicate the site selectivity in individual chemical species, i.e.…”

“…The central problem with this material and generally with other metals is their vulnerability to corrosion, hence their surface must be protected from this undesired process. The protection of metals, apart from the use of classic inhibitors [1][2][3][4][5][6][7], can be also accomplished through the employment of surface modification strategies via chemical or electrochemical methods such SAM's (Self Assembled Monolayers) formed from silanes [8,9], phosphonic acids [10,11], sodium oleate [12] or electrochemical reduction of aryldiazonium salts on metals [13,15], with the exclusion of 2,6-dimethylbenzene diazonium salt [15]. Nearly all of the important acid inhibitors are organic compounds containing N, O, P, S, and aromatic ring or triple bonds.…”

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

“…The general rule suggested by the principle of HSAB is that hard acids prefer to co-ordinate to hard bases and soft acids prefer to co-ordinate to soft bases. Metal atoms are known as soft acids [15]. Hard molecules have a high HOMO-LUMO gap and soft molecules have a small HOMO-LUMO gap [46], and thus soft bases inhibitors are the most effective ones for metals [43].…”

“…The inhibition efficiency of an inhibitor depends on the characteristics of the environment, the nature of the metal surface, the structure of the inhibitor, and the formation of metallic complexes [14]. Many organic inhibitors have been used on different metals, such as xanthene [15,16], triazoles [17], imidazoline [18], pyrrolidinnoles [19], triphenyltin2-thiophene carboxylate [20], pyrazole [21], and tetrazole [22].…”

A Combined Experimental and Theoretical Investigation on Pyrazolone Derivative as Corrosion Inhibitor for Mild Steel in 0.5 M Sulphuric Acid Media

“…A soft molecule is more reactive than a hard molecule. The low value of absolute softness (σ) for PYR suggests it to be a strong inhibitor for MS surface [41].…”