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؛
كليدواژه :
Density functional theory , Redox potential , Conductive polymer , Phenylthiophene monomers , Gibbs free energy.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
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.
