شماره ركورد كنفرانس
4865
عنوان مقاله
Density Functional Theory Study on the Oxidation Reaction of 3-Phenylthiophen Derivatives
پديدآورندگان
Kordnezhada F starmaryam552@gmail.com Shahrood University of Technology؛ , Nikoofardb H hnikoofard@shahroodut.ac.ir Shahrood University of Technology؛
تعداد صفحه
2
كليدواژه
Density functional theory , Redox potential , Conductive polymer , Phenylthiophene monomers , Gibbs free energy.
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
چكيده فارسي
In this work, the electro-oxidation reaction of the 3-(p-X-phenyl) thiophene monomers (X= H, CH3, OCH3, F, Cl) was investigated using the functional density theory (DFT). Geometric structure of titled monomers optimized in both gas phase and solution via the B3LYP/6-311G(d,p) level of theory. The values of redox potential (Eo) were calculated relative to the Ag/AgCl reference electrode. The effect of substitution on the predicted Eo was discussed. Furthermore, the calculated values for Eo were compared with available experimental data.
كشور
ايران
لينک به اين مدرک