Bulletin of the Chemical Society of Ethiopia

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Theoretical study on the structural effect of some organic compounds as corrosion Inhibitors on mild steel in acid media

I Sheikhshoaie, H Nezamabadipour


A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method and QSPR analysis. One of the most promising semiempirical methods for predicating geometries and electronic properties is AM1. The geometry of all compounds 1-11 was optimized and all data obtained for building the multiple regression model. The proposed equations
were applied to predict the corrosion inhibition efficiency of some related structures to select molecules of possible activity from a presumable library of compounds was obtained from the regression coefficients for the
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