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| STUDIES ON THE CORRELATION BETWEEN ELECTRONIC STRUCTURE AND CORROSION-INHIBITING PROPERTIES OF THE ALIPHATIC AMINES |
| li Ouyang;Xiaoci Yan;Xiaodong Yu |
| 武汉大学化学与分子科学学院（化学系） |
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Abstract The corrosion-inhibiting efficiencies of 5 aliphati c amines on Fe electrode in H2SO4 solution have been determined with weight- loss method.The molecular geometries of the aliphatic amines have been optimized ,and their structure parameters were obtained by means of MNDO method,respective ly.Linear regression showed good correlation between the inhibition efficiencies and the average values of the N-atom net charge for non-protonated and protonat ed molecules,and EHOMO,+ and ELUMO,+ of protonated molecules ,respectively.
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Received: 14 May 2002
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Corresponding Authors:
li Ouyang
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[4]PopleJA ,BeveridgeDL .ApproximateMolecularOrbitalTheory[M ].NewYork:McGraw-Hill,1970,p111 |
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