Open AccessChemical Combination of 4-(4-Hydroxybut-2-ynyl) Pyridine and 3-Methylbenzenamine to Construct an Effective Inhibitor: Theoretical and Practical Investigation
Publication year - 2018
Publication title -
international journal of nanotechnology and nanomedicine
Language(s) - English
Resource type - Journals
ISSN - 2476-2334
DOI - 10.33140/ijnn.03.02.2
Subject(s) - pyridinium , chemistry , corrosion , intramolecular force , pyridine , adsorption , hydrogen bond , dissolution , langmuir adsorption model , nuclear chemistry , medicinal chemistry , molecule , stereochemistry , organic chemistry
A new inhibitor, N-m-benzylamine-4-(4-hydroxybut-2-ynyl) pyridinium bromide (designated as BAP) was designed andsynthesized. Quantum chemical calculation and molecular dynamics (MD) simulations manifested that BAP, a compound bycovalent combination of 4-(4-hydroxybut-2-ynyl) pyridine (HYP) and 3-methyl benzenamine (MBA), functioned better thandid the two moieties (HYP and MBA) for X70 steel corrosion inhibition. The corrosion inhibition investigation revealed thatthe experiment outcome was in good consistency with the theoretical calculation. The inhibition efficiency of BAP was 95.72%for X70 steel in 5 M HCl at 90 0C. BAP adsorbed on X70 steel surface, obeyed Langmuir isotherm, retarded both the metaldissolution and the hydrogen evolution, and enhanced greatly the acid corrosion resistance of X70 steel. Comparative testdemonstrated that the inhibition efficiency of BAP was about 10 times of that for MAB and 8 times of that for HYP albeit theconcentration of BAP was tenth of that of HYP and MBA. The experimental investigation backs up the theoretical calculationand manifests intramolecular synergism of the structure moieties being beneficial to design of high effective inhibitors.