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

Add time:07/23/2019    Source:sciencedirect.com

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 and accurately convergent ab initio methods. The outcome of the state-of-the-art calculations is used in the investigations on structure and conformational preferences of these systems and aims at further guiding the modeling of polymer folding at conformational defects. A comparison is then made with those results provided by DFT approaches in order to assess the performance of the latter methods along the whole rotational path. Finally, we have assessed other cost effective yet more accurate DFT-based methods by fine-tuning the energy components entering into the model.

We also recommend Trading Suppliers and Manufacturers of 1-(2-furyl)-3-(2-thienyl)-2-propen-1-one (cas 13343-95-8). Pls Click Website Link as below: cas 13343-95-8 suppliers

Prev:Preparation, molecular structures, and characteristic properties of (E)-1-(2-furyl)- and (E)-1-(2-thienyl)-2-(3-guaiazulenyl)ethylenes and (E)-1-(3-furyl)- and (E)-1-(3-thienyl)-2-(3-guaiazulenyl)ethylenes
Next:Activity coefficients at infinite dilution, physicochemical and thermodynamic properties for organic solutes and water in the ionic liquid ethyl-dimethyl-(2-methoxyethyl)ammonium trifluorotris-(perfluoroethyl)phosphate)