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STUDYING OF CORRELATION BETWEEN THE MOLECULAR | ||
| Journal of Al-Nahrain University - Science | ||
| Article 1, Volume 13, Issue 3, 2010, Pages 14-23 | ||
| Author | ||
| Qhatan Adnan Yousif | ||
| Abstract | ||
| Quantum chemical calculations were performed on the pyrimidne and it is derivatives that it use as corrosion inhibitors of iron electrode, using the semi–empirical method AM1. The highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, dipole moment and the total of electronic energies of the molecules is calculated. the assessment of quantum chemical and corrosion inhibition efficiency studies were carried out to investigate whether any clear links exist between the results of quantum chemical calculations and inhibition efficiencies experimental of pyrimidine and it is derivatives by using a linear model encompassing the charge transfer resistance " Rt ". Regression equations, with more reliable of correlation coefficients were derived between Rt and the molecular calculations. The significant correlations is evident indicated that the variation of the corrosion inhibition with the structure of the inhibitors may be explained in terms of electronic properties. | ||
| Keywords | ||
| corrosion; corrosion inhibition; quantum chemical calculations; charge transfer resistance; semi | ||
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