Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00604323" target="_blank" >RIV/61388963:_____/25:00604323 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acsnano.4c14100" target="_blank" >https://doi.org/10.1021/acsnano.4c14100</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsnano.4c14100" target="_blank" >10.1021/acsnano.4c14100</a>
Alternative languages
Result language
angličtina
Original language name
Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts
Original language description
The ability of a ring-shaped molecule to sustain a global aromatic or antiaromatic ring current when placed in a magnetic field indicates that its electronic wave function is coherently delocalized around its whole circumference. Large molecules that display this behavior are attractive components for molecular electronic devices, but this phenomenon is rare in neutral molecules with circuits of more than 40 pi-electrons. Here, we use theoretical methods to investigate how the global ring currents evolve with increasing ring size in cyclic molecular nanobelts built from edge-fused porphyrins. Our results indicate that a global ring current persists in neutral nanobelts with Huckel circuits of 220 pi-electrons (22 porphyrin units, circumference 18.6 nm). Our predictions are validated by using coupled clusters to construct a density functional approximation (denoted as OX-B3LYP) that accurately describes these nanobelts and by checking compliance with Koopmans' theorem.
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
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA24-10982S" target="_blank" >GA24-10982S: Electrolyte-to-metal transition in the liquid phase: interplay between conductivity and reactivity of alkali-metal ammonia and amine solutions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Nano
ISSN
1936-0851
e-ISSN
1936-086X
Volume of the periodical
19
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
1405-1411
UT code for WoS article
001387041700001
EID of the result in the Scopus database
2-s2.0-85215302007