Abstract
Structure optimizations of the thiophene carbon–sulfur H2(C2S) n C2H2 (n = 1–20) were carried out using density functional theory calculations at the B3LYP/6-31G(d) level. The B3LYP/6-31G(d) geometrical data for heptamer H2(C2S)7C2H2 and undecamer H2(C2S)11C2H2 are in good agreement with the X-ray crystallographic data for the helical (C2S)n β-heptathiophene and β-undecathiophene, respectively. Structural and electronic properties of helical oligothiophenes obtained at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d) level are reported. The strain energy formula of n oligothiophenes as a linear function of their molecular length was obtained.
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