Abstract:A thermochemical investigation of singlet dication (bipolaron) structures in a set of 3-methyl-thiophene oligomers (up to the length of 24-mers) was carried out. Equlibrium structures and heats of formation were calculated with the semiempirical quantum chemical method RHF/PM3 for the doubly oxidized forms. All-cisoid planar structural variants of the form A n1 Q n2 A n3 were considered, where A and Q are thiophene monomer units in aromatic and quinoidal chain segments, respectively. The types of segments were… Show more
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