Xia Ming
2003
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Journal
Computers and Applied Chemistry
Abstract
It was carried of QSAR research of Thermodynamic parameter based on AMI and PM3 semi-empirical quantum chemical calculation to efficiency for Methyl triphenylphosphonium bromide ( P1),carbethoxy methyl triphenylphosphonium bromide (P2),vinyl triphenylphosphonium bromide(P3) ,[2-(1 ,3-Dioxan-2-yl) ethyl triphenylphosphonium bromide ,(P4),( 1,3-Dioxan - 2-yl methyl) triphenylphosphonium bromide (P5) corrosion inhibitors. The results showed a good correlation between the values of enthalpy and entropy from quantum calculation and corrosion current. A regression model was developed building on this good correlatin. The corrosion current of inhibitor in the range of temperatures predicted by this model was close to the values of experiment.