Hafsa Hamdy Mohammad Youssof Alalawy <br/><br/>
The effect of electronic structure of benzotriazole and its corrosion inhibition on copper metal /  
 تأثير التركيب الإلكترونى لمركب البنزوترايزول و تثبيطه لتآكل فلز النحاس 
Hafsa Hamdy Mohammad Youssof Alalawy ; Supervised Bahgat E. Elanadouli , James A. Platts 
 - Cairo :   Hafsa Hamdy Mohammad Youssof AlAlawy ,   2015 
 - 163 P. :   charts , facsimiles ;   25cm 
<br/><br/>Thesis (Ph.D.) - Cairo University - Faculty of Science - Department of Physical Chemistry 
<br/><br/> A quantum chemical calculation study has been carried out for the Cu corrosion inhibitor 1,2,3-benzotriazole (BTAH) and some of its derivatives in order to provide an integrated theoretical study to account for its anticorrosive behaviour towards Cu. Two approaches are followed. The first involves investigation of the molecular electronic structure of BTAH and its four derivatives, namely, 5-methyl benzotriazole (C1-BTAH), 5-butyl benzotriazole (C4-BTAH), 5-hexyl benzotriazole (C6-BTAH) and 5-chloro benzotriazole (Chloro-BTAH) in the ground electronic state, S0; first excited electronic state, S1; ground cationic state, D0+; ground anionic state, D0-; and protonated form, AH+. The study is carried out at Density Functional Theory (DFT) level, B3LYP/6-31G+(d,p) 
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<br/><br/><label>Subjects--Index Terms: </label>Benzotriazole Copper DFT calculations