Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA24-10982S" target="_blank" >GA24-10982S: Fázový přechod elektrolytu na kov v kapalné fázi: interakce mezi vodivostí a reaktivitou roztoků amoniaku a aminů alkalických kovů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

ACS Nano

ISSN

1936-0851

e-ISSN

1936-086X

Svazek periodika

19

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

1405-1411

Kód UT WoS článku

001387041700001

EID výsledku v databázi Scopus

2-s2.0-85215302007