QUANTUM CHEMISTRY STUDY ON INHIBITION MECHANISM OF FURAN AND ITS DERIVATIVES FOR ALUMINIUM

J Chin Soc Corr Pro

1999, Vol. 19

Issue (6): 372-376 DOI:

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QUANTUM CHEMISTRY STUDY ON INHIBITION MECHANISM OF FURAN AND ITS DERIVATIVES FOR ALUMINIUM

Xiaoci Yan;;;

武汉大学化学学院

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Abstract The geometric configuration of furan and its derivatives upon adsorption were optimized using AMI method.Linear regression showed good correlation between the inhibition efficiencies and the front orbital energies,and the net charge of the oxygen atom in the furan ring,respectively,An model of Al cluster surface consisting of 10 atons on (111) crystal face of aluminium was proposed for further study.The system including inhibitor and Al-cluster surface was calculated.The calculation showed that the inhibition effciencies increased with the increase in stabilization energies,and with the decrease in adsorption length.The inhibition mechanism and the adsorption modes were discussed.As and example, the inhibition efficiency of furan-2-alcohol was predicted according according to the calculated results,and was verified experimentally.

Key words: furan and its derivatives Aluminium inhibition efficiency AMI method

Received: 03 December 1998

Corresponding Authors: Xiaoci Yan

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Xiaoci Yan. QUANTUM CHEMISTRY STUDY ON INHIBITION MECHANISM OF FURAN AND ITS DERIVATIVES FOR ALUMINIUM. J Chin Soc Corr Pro, 1999, 19(6): 372-376 .

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https://www.jcscp.org/EN/ OR https://www.jcscp.org/EN/Y1999/V19/I6/372

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