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The effect of electronic structure of benzotriazole and its corrosion inhibition on copper metal / Hafsa Hamdy Mohammad Youssof Alalawy ; Supervised Bahgat E. Elanadouli , James A. Platts

By: Contributor(s): Material type: TextTextLanguage: English Publication details: Cairo : Hafsa Hamdy Mohammad Youssof AlAlawy , 2015Description: 163 P. : charts , facsimiles ; 25cmOther title:
  • تأثير التركيب الإلكترونى لمركب البنزوترايزول و تثبيطه لتآكل فلز النحاس [Added title page title]
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  • Issued also as CD
Dissertation note: Thesis (Ph.D.) - Cairo University - Faculty of Science - Department of Physical Chemistry Summary: 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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Item type Current library Home library Call number Copy number Status Date due Barcode
Thesis Thesis قاعة الرسائل الجامعية - الدور الاول المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.Ph.D.2015.Ha.E (Browse shelf(Opens below)) Not for loan 01010110066871000
CD - Rom CD - Rom مخـــزن الرســائل الجـــامعية - البدروم المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.Ph.D.2015.Ha.E (Browse shelf(Opens below)) 66871.CD Not for loan 01020110066871000

Thesis (Ph.D.) - Cairo University - Faculty of Science - Department of Physical Chemistry

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)

Issued also as CD

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