Isolated Dimers Versus Solid-State Dimers of N-Heteropolycycles: Matrix-Isolation Spectroscopy in Concert with Quantum Chemistry.
UV/Vis spectroscopy
benzoacridine
dimerization
electronic excitation
matrix isolation
Journal
Chemistry (Weinheim an der Bergstrasse, Germany)
ISSN: 1521-3765
Titre abrégé: Chemistry
Pays: Germany
ID NLM: 9513783
Informations de publication
Date de publication:
20 Oct 2023
20 Oct 2023
Historique:
received:
18
07
2023
pubmed:
20
10
2023
medline:
20
10
2023
entrez:
20
10
2023
Statut:
aheadofprint
Résumé
In this work, matrix-isolation spectroscopy and quantum-chemical calculations are used together to analyse the structure and properties of weakly bound dimers of the two isomers benzo[a]acridine and benzo[c]acridine. Our measured experimental electronic absorbance spectra agree with simulated spectra calculated for the equilibrium structures of the dimers in gas-phase, but in contrast, disagree with the simulated spectra calculated for the structures obtained by optimising the experimental solid-state structures. This highlights the sensitivity of the electronic excitations with respect to the dimer structures. The comparison between the solid-state and gas-phase dimers shows how far the intermolecular interactions could change the geometric and electronic structure in a disordered bulk material or at device interfaces, imposing consequences for exciton and charge mobility and other material properties.
Identifiants
pubmed: 37860944
doi: 10.1002/chem.202302296
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202302296Informations de copyright
© 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
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