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

摘要: The torsional potentials for inter-ring rotation in 2-(2-thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole are systematically studied by highly reliable accurately convergent ab initio methods. outcome of the state-of-the-art calculations is used investigations on structure conformational preferences these systems aims at further guiding modeling polymer folding defects. A comparison then made with those results provided DFT approaches order to assess performance latter methods along whole rotational path. Finally, we have assessed other cost effective yet more accurate DFT-based fine-tuning energy components entering into model.