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Volume 8, Issue 2 (Suppl) Chem Sci J 2017
ISSN: 2150-3494 CSJ, an open access journal Euro Chemistry 2017
May 11-13, 2017
May 11-13, 2017 Barcelona, Spain
4th European Chemistry Congress
DFT studies on copolymers of 3,4-Ethylenedioxythiophene/3-methylthiophene and pyrene
Nevin Kaniskan
Anadolu University, Turkey
C onducting polymers, superior electrical, electronic, magnetic, and optical properties of compounds are very important in the
industry.They are named as the "synthetic metal" or "organic metal".Thiophene can be prepared easily and have high conductivity.
Therefore, too much theoretical work has been done until now. However, it is very little theoretical work about derivatives of these
compounds. Since the interaction between alternating donors and acceptors results in a diminished band gap, a low band gap (<1.8
eV) will be expected in polymers containing donor–acceptor (D–A) repeating units. In order to predict the band gaps for guiding
the synthesis of novel materials with low band gaps, we apply quantum-chemical techniques to calculate the band gaps in several
polythiophene homo- and copolymers: poly{3-methylthiophene} (P1), poly{2,3-dihydrothieno[3,4-b][1,4]dioxine}, EDOT (P2)
and polypyren (P3), poly{5-(4-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine} (P3), poly{3-methyl-2-(pyren-1-yl)
thiophene} (P4), and poly{5-(4-methyl-5-(pyren-1-yl)thiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine} (P5). The geometries of
the oligomers were optimized using semi-empirical PM6 method. The band gap calculations on these oligomers were performed
by density functional theory (DFT) (B3LYP/6–31G(d,p). Band gaps of the corresponding polymers were obtained by extrapolating
oligomers gaps to infinite chain lengths. The results indicate that calculated band gaps are in good agreement with the experimental
values. In addition, depending on the type of substituent and the substitution pattern, large differences in the delocalization pattern
are observed between the substituted and unsubstituted oligomers. It is found that the band gaps critically depend on the chemical
structures.
Biography
Nevin Kaniskan has completed her PhD in 1989 from Anadolu University. She is associated proffessor of Anadolu University at Chemistry Department.
Nevin Kaniskan, Chem Sci J 2017, 8:2(Suppl)