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Article Citation - WoS: 10Citation - Scopus: 9A Computational Study on 4,7-Di(furan Monomer and Its Oligomers(Springer, 2014) Kayi, Hakan; Kayı, Hakan; Kayı, Hakan; Chemical Engineering; Chemical EngineeringThe energy gap, Eg, between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels that determines the electronic and optical properties of 4,7-di(furan-2yl)benzo[c][1,2,5]thiadiazole (FSF) polymer is calculated by performing quantum chemical calculations. First, we theoretically investigated the most stable conformers of FSF monomer and its corresponding oligomers at the B3LYP/6-31G(d) and B3LYP/LANL2DZ levels of theory. We reveal the theoretical molecular structure of this very recently synthesized novel monomer and its oligomers for the first time in the literature. Our results from the B3LYP/6-31G(d) calculations indicated that FSF polymer has a low HOMO-LUMO gap of 1.55 eV to be in good agreement with the experiments. Experimental design and synthesis of novel conjugated polymers require time-consuming and expensive procedures. The findings from this study are promising for the use of computational methods in the design of the novel conjugated polymers, and help to narrow the materials to be used in design and synthesis of conjugated polymers with desired properties.Article Citation - WoS: 27Citation - Scopus: 31Donor-acceptor polymer electrochromes with cyan color: Effect of alkyl chain length on doping processes(Elsevier, 2012) Celikbilek, Ozden; Icli-Ozkut, Merve; Algi, Fatih; Onal, Ahmet M.; Cihaner, AtillaA new series of donor-acceptor-donor (D-A-D) type compounds consisting of dialkyl substituted 3,4-propylenedioxythiophene and benzothiadiazole units were synthesized and polymerized chemically and electrochemically to investigate the effect of alkyl chain length on the doping process of the conjugated polymers. It was found that the alkyl chain length plays a key role on both doping processes and the solubility of the polymer. It is also noteworthy that this new series of D-A-D electrochromes transmits or reflects the cyan color of the Cyan-Magenta-Yellow (CMY) color space in the neutral state which can be switched to transmissive grey when oxidized. (C) 2011 Elsevier B.V. All rights reserved.
