<b>Effect of side chain length on the stability and structural properties of 3-(2’,5’-dialkoxy-phenyl)thiophenes: a theoretical study</b>

• الحاوية / القاعدة: Bulletin of the Chemical Society of Ethiopia
• المؤلفون الرئيسيون: Taye Beyene Demissie, Shimelis Admassie, Ahmed M. Mohammed, Wendimagegn Mammo
• التنسيق: مقال
• اللغة: الإنجليزية
• منشور في: Chemical Society of Ethiopia 2010-04-01
• الموضوعات: Density functional theory; Hartree-Fock; Dialkoxyphenylthiophenes
• الوصول للمادة أونلاين: http://ajol.info/index.php/bcse/article/view/52965
• تدمد: 1011-3924; 1726-801X

We report on the effect of the alkoxy chain length on the thermodynamic properties of neutral and the corresponding radical cations of 3-(2’,5’-dibutyloxyphenyl)thiophene (DBOPT), 3-(2’,5’-diheptyloxyphenyl)thiophene (DHOPT), and 3-(2’,5’-dioctyloxyphenyl)thiophene (DOOPT) and their dimers studied by Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The DFT calculations suggest that dimers of the dialkoxyphenylthiophenes with longer side chains are thermodynamically more stable by about 61.39 kJ/mol than the ones with shorter side chains at the radical cation state. The results correlate well with the experimental observations made during the electrochemical synthesis of these polymers from their monomers.