Stability and Reactivity of the Phenalene and Olympicene Isomers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00578700" target="_blank" >RIV/61388963:_____/23:00578700 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/23:10254090
Result on the web
<a href="https://doi.org/10.1021/acs.jpca.3c04331" target="_blank" >https://doi.org/10.1021/acs.jpca.3c04331</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.3c04331" target="_blank" >10.1021/acs.jpca.3c04331</a>
Alternative languages
Result language
angličtina
Original language name
Stability and Reactivity of the Phenalene and Olympicene Isomers
Original language description
The phenalene (triangulene) and olympicene molecules belong to the polycyclic aromatic hydrocarbon class, which have attracted substantial technological interest due to their unique electronic properties. Electronic structure calculations serve as a valuable tool in investigating the stability and reactivity of these molecular systems. In the present work, the multireference calculations, namely, the complete active space second-order perturbation theory and multireference averaged quadratic coupled cluster (MR-AQCC), were employed to study the reactivity and stability of phenalene and olympicene isomers, as well as their modified structures where the sp3-carbon at the borders were removed. The harmonic oscillator model of aromaticity (HOMA) and the nucleus-independent chemical shift as geometric and magnetic indexes calculated with density functional theory were utilized to assess the aromaticity of the studied molecules. These indexes were compared with properties such as the excitation energy and natural orbitals occupation. The reactivity analyzed using the HOMA index combined with MR-AQCC revealed the radical character of certain structures as well as the weakening of their aromaticity. Moreover, the results suggest that the removal of sp3-carbon atoms and the addition of hydrogen atoms did not alter the π network and the excitation energies of the phenalene molecules.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
127
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
9430-9441
UT code for WoS article
001106324900001
EID of the result in the Scopus database
2-s2.0-85177102729