Abstrakti
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.
Alkuperäiskieli | Englanti |
---|---|
Artikkeli | 2301229 |
Sivumäärä | 10 |
Julkaisu | Small Methods |
Vuosikerta | 8 |
Numero | 7 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 2024 |
OKM-julkaisutyyppi | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä |
Julkaisufoorumi-taso
- Jufo-taso 2
!!ASJC Scopus subject areas
- Yleinen kemia
- Yleinen materiaalitiede
Sormenjälki
Sukella tutkimusaiheisiin 'Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.Tietoaineistot
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DOI - pysyväislinkki: 10.5517/ccdc.csd.cc29c8zy
Tietoaineisto: Dataset
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DOI - pysyväislinkki: 10.5517/ccdc.csd.cc29c8yx
Tietoaineisto: Dataset
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CCDC 2323136: Experimental Crystal Structure Determination
Lv, Z.-P. (Contributor), Srivastava, D. (Contributor), Conley, K. (Contributor), Ruoko, T.-P. (Contributor), Xu, H. (Contributor), Lightowler, M. (Contributor), Hong, X. (Contributor), Cui, X. (Contributor), Huang, Z. (Contributor), Yang, T. (Creator), Wang, H.-Y. (Contributor), Karttunen, A. J. (Contributor) & Bergström, L. (Contributor), Cambridge Crystallographic Data Centre, 24 marrask. 2024
DOI - pysyväislinkki: 10.5517/ccdc.csd.cc2hzdws
Tietoaineisto: Dataset