11185

10291

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1394

دوازده، 93ص.: مصور

بيژن نجفي، حسين فرخ پور

عليرضا نجفي چرمهيني

علي حسين كيانفر، كيامرث اسكندري

1395/01/29

شيمي

ID10291

90 6 ضرورت انجام اين پروژه 02 فصل دوم مطالعه برهمكنش تاتومرهاي تترازول 5 تيون با سطح مس 1 1 1 2 9 مقدمه 92 2 2 معرفي نرم افزار 3 22 Dmol 2 2 9 ساخت سلول واحد 22 2 2 2 ساخت تاتومرها 52 2 2 3 شرايط بهينه سازي ساختارها 72 2 3 محاسبه انرژيهاي جذب و تغييرشكل 12 2 4 HOMO و 36 LUMO 2 5 پارامتر ترموديناميكي 43 N 2 6 نمودارهاي 46 DOS 2 6 9 نمودارهاي 46 TDOS 2 6 2 نمودارهاي 54 PDOS فصل سوم مطالعه برهمكنش تاتومرهاي تترازول 5 تيون با سطح مس 0 1 1 3 9 مقدمه 15 3 2 محاسبه انرژيهاي جذب و تغييرشكل 06 3 3 HOMO و 65 LUMO 3 4 پارامتر ترموديناميكي 79 N 3 5 نمودارهاي 74 DOS 3 5 9 نمودارهاي 74 TDOS 3 5 2 نمودارهاي 89 PDOS نتيجه گيري 68 مراجع 78 چكيده انگليسي 41 ده

14 Isfahan University of Technology Department of Chemistry Theoretical study of the interaction of the tautomers of tetrazole 5 thion with the 1 1 1 and 1 1 0 surfaces of Cu and investigation of their inhibition effect on the corrosion of Cu Saeed Amini Nasab saeed amini@ch iut ac ir 2016 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language FarsiSupervisors Prof B Najafi Email najafi@cc iut ac ir Dr H Farrokhpour Email h farrokh@cc iut ac irAbstractIn this thesis two main objectives are followed In the first aim the structures of the different tautomers oftetrazole 5 thion on the 111 and 110 of Cu surface were optimized separately and the preferred orientationsof the tautomers relative to the considered surfaces were determined It should be mentioned that the calculationswere performed on the five tautomers of the tetrazole 5 thion separately It was determined the adsorption on thesurfaces is physically but in some cases the chemisorption accompanied with the proton transfer from thetautomer to the surface were observed The values of the adsorption energies Ead pure adsorption energies Ead WD and deformation energies for the surface and the tautomer EDef were calculated for all adsorptioncases In the second aim the effects of the tautomers on the inhibition of the corrosion of the copper were studiedusing quantum chemical calculations For this purpose the energies of the HOMO and LUMO of the cases andtheir shapes were calculated The discussions on the effect of the tautomers on the inhibition of the corrosion ofthe copper were performed based on the energy gap of the HOMO and LUMO and also their shapes In addition

بيژن نجفي، حسين فرخ پور

عليرضا نجفي چرمهيني

علي حسين كيانفر، كيامرث اسكندري