Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

Original language description

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.

Czech name

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Czech description

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Type

J_imp - 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

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

Molecules

ISSN

1420-3049

e-ISSN

—

Volume of the periodical

25

Issue of the periodical within the volume

20

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

4791

UT code for WoS article

000585516500001

EID of the result in the Scopus database

2-s2.0-85093691472