On the Intermolecular Interactions in Thiophene-Cored Single-Stacking Junctions.

ABSTRACT: There have been attempts, both experimental and based on density-functional theory (DFT) modeling, at understanding the factors that govern the electronic conductance behavior of single-stacking junctions formed by pi-conjugated materials in nanogaps. Here, a reliable description of relevant stacked configurations of some thiophene-cored systems is provided by means of high-level quantum chemical approaches. The minimal structures of these configurations, which are found using the dispersion-corrected DFT approach, are employed in calculations that apply the coupled cluster method with singles, doubles and perturbative triples [CCSD(T)] and extrapolations to the complete basis set (CBS) limit in order to reliably quantify the strength of intermolecular binding, while their physical origin

SUBMITTER: Czernek J 

PROVIDER: S-EPMC10487960 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature