Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures

Zhong Peng Lv, Divya Srivastava, Kevin Conley, Tero Petri Ruoko, Hongyi Xu, Molly Lightowler, Xiaodan Hong, Xiaoqi Cui, Zhehao Huang, Taimin Yang, Hai Ying Wang, Antti J. Karttunen, Lennart Bergström

Tutkimustuotos: ArtikkeliTieteellinenvertaisarvioitu

9 Lataukset (Pure)

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.

AlkuperäiskieliEnglanti
Artikkeli2301229
Sivumäärä10
JulkaisuSmall Methods
Vuosikerta8
Numero7
DOI - pysyväislinkit
TilaJulkaistu - 2024
OKM-julkaisutyyppiA1 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.
  • CCDC 2126010: 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, 2 tammik. 2024

    Tietoaineisto: Dataset

  • CCDC 2126009: 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, 2 tammik. 2024

    Tietoaineisto: Dataset

  • 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

    Tietoaineisto: Dataset

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