Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures.
3D electron diffraction
charge‐transfer
crystal
density functional theory
noncovalent interaction
Journal
Small methods
ISSN: 2366-9608
Titre abrégé: Small Methods
Pays: Germany
ID NLM: 101724536
Informations de publication
Date de publication:
25 Mar 2024
25 Mar 2024
Historique:
revised:
03
03
2024
received:
12
09
2023
medline:
26
3
2024
pubmed:
26
3
2024
entrez:
26
3
2024
Statut:
aheadofprint
Résumé
The charge-transfer (CT) interactions between organic compounds are reflected in the (opto)electronic properties. Determining and visualizing crystal structures of CT complexes are essential for the design of functional materials with desirable properties. Complexes of pyranine (PYR), methyl viologen (MV), and their derivatives are the most studied water-based CT complexes. Nevertheless, very few crystal structures of CT complexes have been reported so far. In this study, the structures of two PYRs-MVs CT crystals and a map of the noncovalent interactions using 3D electron diffraction (3DED) are reported. Physical properties, e.g., band structure, conductivity, and electronic spectra of the CT complexes and their crystals are investigated and compared with a range of methods, including solid and liquid state spectroscopies and highly accurate quantum chemical calculations based on density functional theory (DFT). The combination of 3DED, spectroscopy, and DFT calculation can provide important insight into the structure-property relationship of crystalline CT materials, especially for submicrometer-sized crystals.
Identifiants
pubmed: 38528393
doi: 10.1002/smtd.202301229
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2301229Subventions
Organisme : Academy of Finland
ID : 330214
Organisme : Academy of Finland
ID : 340103
Organisme : Academy of Finland
ID : 318890
Organisme : Academy of Finland
ID : 318891
Organisme : Academy of Finland
ID : 346107
Organisme : Academy of Finland
ID : 346108
Organisme : Marie Skłodowska-Curie
ID : 101022777
Organisme : Marie Skłodowska-Curie
ID : 101146059
Organisme : National Natural Science Foundation of China
ID : 21801127
Organisme : Swedish Research Council
ID : 2017-05333
Organisme : Swedish Research Council
ID : 2019-05624
Organisme : Royal Swedish Academy
ID : CH2022-0015
Organisme : Royal Swedish Academy
ID : PH2022-0021
Organisme : Science for Life Laboratory through the technique development
ID : MicroED@SciLifeLab
Organisme : Svenska Forskningsrådet Formas
ID : 2022-02778
Informations de copyright
© 2024 The Authors. Small Methods published by Wiley‐VCH GmbH.
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