NEURAL NETWORK STUDY ON CORRELATION BETWEENELECTRONIC STRUCTURE AND CORROSION INHIBITIONPROPERTIES OF ISOQUINOLINE AND ITS DERIVATIVES

J Chin Soc Corr Pro

1998, Vol. 18

Issue (4): 283-288 DOI:

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NEURAL NETWORK STUDY ON CORRELATION BETWEENELECTRONIC STRUCTURE AND CORROSION INHIBITIONPROPERTIES OF ISOQUINOLINE AND ITS DERIVATIVES

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Abstract An approach of neural network was made on its application to the correlation between molecular electronic structure and corrosion inhibition properties of isoquinoline and its derivatives. It was indicated in a reference that the less the net charge and π charge of N atom are ,the higher the inhibition efficiency is, and the net charge of six atoms in pyridine ring increases. The inputs of neural networks were the molecular structure parameters, such as net charge and π charge of N atom, which were obtained by means of HMO and CNDO/2 methods. The neural network's outputs included the corrosion-inhibition efficiencies of isoquinoline and its hydroxyl and carboxyl derivatives for iron electrode in HCl solution or electrode parameters which were determined with electrochemical methods in 1.0 mol·dm-3 HCl solution at 30℃. The corresponding relationship and modeling prediction were established by using the neural networks with 7-15-6, 7-5-5, and 9-10-6 topological structures that were trained beforehand by modified backpropagation (MBP) algorithm respectively. The learning precision was high and the predicting performance was excellent. With the trained neural network the corrosion inhibition properties or electrode parameters of some unknown isoquinoline's derivatives could be predicted quantitatively and the results were quite good.

Key words: Neural networks Molecular electronic structure Inhibitor Isoquinoline

Received: 25 August 1998

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HU Fang QU Ding-rong SHI Xian-ming LI Zhi-liang(College of Chemical Engineering; Institute of Molecular Science; Hunan University;Changsha 410082)(Institute of Chemistry; Chinese Academy of Sciences; Beijing 100080) (College of Chemical Engineering; Chong. NEURAL NETWORK STUDY ON CORRELATION BETWEENELECTRONIC STRUCTURE AND CORROSION INHIBITIONPROPERTIES OF ISOQUINOLINE AND ITS DERIVATIVES. J Chin Soc Corr Pro, 1998, 18(4): 283-288.

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https://www.jcscp.org/EN/ OR https://www.jcscp.org/EN/Y1998/V18/I4/283

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