Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F20%3A00533432" target="_blank" >RIV/67985858:_____/20:00533432 - isvavai.cz</a>
Výsledek na webu
<a href="https://www.mdpi.com/1420-3049/25/20/4791" target="_blank" >https://www.mdpi.com/1420-3049/25/20/4791</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules25204791" target="_blank" >10.3390/molecules25204791</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?
Popis výsledku v původním jazyce
Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index dAB to serve as excited-state aromaticity criteria. These indices were calculated using state-optimized complete active-space self-consistent field wavefunctions for several low-lying singlet and triplet states of the paradigmatic molecules of benzene and square cyclobutadiene and the inorganic ring S2N2. The comparison of the excited-state indices with aromaticity trends for individual excited states suggested by the values of magnetic aromaticity criteria show that whereas the indices work well for aromaticity reversals between the ground singlet and first triplet electronic states, addressed by Baird’s rule, there are no straightforward parallels between the two sets of data for singlet excited states. The problems experienced while applying multicentre bond indices and dAB to singlet excited states are explained by the loss of the information inherently present in wavefunctions and/or pair densities when calculating the first-order density matrix.
Název v anglickém jazyce
Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?
Popis výsledku anglicky
Systematic scrutiny is carried out of the ability of multicentre bond indices and the NOEL-based similarity index dAB to serve as excited-state aromaticity criteria. These indices were calculated using state-optimized complete active-space self-consistent field wavefunctions for several low-lying singlet and triplet states of the paradigmatic molecules of benzene and square cyclobutadiene and the inorganic ring S2N2. The comparison of the excited-state indices with aromaticity trends for individual excited states suggested by the values of magnetic aromaticity criteria show that whereas the indices work well for aromaticity reversals between the ground singlet and first triplet electronic states, addressed by Baird’s rule, there are no straightforward parallels between the two sets of data for singlet excited states. The problems experienced while applying multicentre bond indices and dAB to singlet excited states are explained by the loss of the information inherently present in wavefunctions and/or pair densities when calculating the first-order density matrix.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Molecules
ISSN
1420-3049
e-ISSN
—
Svazek periodika
25
Číslo periodika v rámci svazku
20
Stát vydavatele periodika
CH - Švýcarská konfederace
Počet stran výsledku
14
Strana od-do
4791
Kód UT WoS článku
000585516500001
EID výsledku v databázi Scopus
2-s2.0-85093691472