On the potential energy surface of the pyrene dimer
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F24%3A00599136" target="_blank" >RIV/61389013:_____/24:00599136 - isvavai.cz</a>
Result on the web
<a href="https://www.mdpi.com/1422-0067/25/19/10762" target="_blank" >https://www.mdpi.com/1422-0067/25/19/10762</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/ijms251910762" target="_blank" >10.3390/ijms251910762</a>
Alternative languages
Result language
angličtina
Original language name
On the potential energy surface of the pyrene dimer
Original language description
Knowledge of reliable geometries and associated intermolecular interaction energy (ΔE) values at key fragments of the potential energy surface (PES) in the gas phase is indispensable for the modeling of various properties of the pyrene dimer (PYD) and other important aggregate systems of a comparatively large size (ca. 50 atoms). The performance of the domain-based local pair natural orbital (DLPNO) variant of the coupled-cluster theory with singles, doubles and perturbative triples in the complete basis set limit [CCSD(T)/CBS] method for highly accurate predictions of the ΔE at a variety of regions of the PES was established for a representative set of pi-stacked dimers, which also includes the PYD. For geometries with the distance between stacked monomers close to a value of such a distance in the ΔE minimum structure, an excellent agreement between the canonical CCSD(T)/CBS results and their DLPNO counterparts was found. This finding enabled us to accurately characterize the lowest-lying configurations of the PYD, and the physical origin of their stabilization was thoroughly analyzed. The proposed DLPNO-CCSD(T)/CBS procedure should be applied with the aim of safely locating a global minimum of the PES and firmly establishing the pertaining ΔE of even larger dimers in studies of packing motifs of organic electronic devices and other novel materials.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Molecular Sciences
ISSN
1661-6596
e-ISSN
1422-0067
Volume of the periodical
25
Issue of the periodical within the volume
19
Country of publishing house
CH - SWITZERLAND
Number of pages
18
Pages from-to
10762
UT code for WoS article
001332412800001
EID of the result in the Scopus database
2-s2.0-85206471864