On the intermolecular interactions in thiophene-cored single-stacking junctions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F23%3A00574968" target="_blank" >RIV/61389013:_____/23:00574968 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1422-0067/24/17/13349" target="_blank" >https://www.mdpi.com/1422-0067/24/17/13349</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ijms241713349" target="_blank" >10.3390/ijms241713349</a>

Result language

angličtina

Original language name

On the intermolecular interactions in thiophene-cored single-stacking junctions

Original language description

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 is investigated using the DFT-based symmetry-adapted perturbation theory (SAPT) of intermolecular interactions. In particular, for symmetrized S-Tn dimers (where “S” and “T” denote a thiomethyl-containing anchor group and a thiophene segment comprising “n” units, respectively), the CCSD(T)/CBS interaction energies are found to increase linearly with n ≤ 6, and significant conformational differences between the flanking 2-thiophene group in S-T1 and S-T2 are described by the CCSD(T)/CBS and SAPT/CBS computations. These results are put into the context of previous work on charge transport properties of S-Tn and other types of supramolecular junctions.n

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10404 - Polymer science

Project

<a href="/en/project/GA20-01233S" target="_blank" >GA20-01233S: Rational design of advanced soft functional materials guided by advanced solid-state NMR spectroscopy and high-performance electron microscopy</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

International Journal of Molecular Sciences

ISSN

1422-0067

e-ISSN

1422-0067

Volume of the periodical

24

Issue of the periodical within the volume

17

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

13349

UT code for WoS article

001060630900001

EID of the result in the Scopus database

2-s2.0-85170277236