Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole

The torsions between different heteroaromatic units (thiophene, pyrrole, and furan) have been studied in great detail. The outcome of the benchmark calculations aims at further guiding the modeling of polymer folding at conformational defects.