Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures
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Journal Title
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Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2024-07-19
Major/Subject
Mcode
Degree programme
Language
en
Pages
10
Series
Small Methods, Volume 8, issue 7
Abstract
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.Description
Publisher Copyright: © 2024 The Authors.
Keywords
3D electron diffraction, charge-transfer, crystal, density functional theory, noncovalent interaction
Other note
Citation
Lv, Z-P, Srivastava, D, Conley, K, Ruoko, T-P, Xu, H, Lightowler, M, Hong, X, Cui, X, Huang, Z, Yang, T, Wang, H-Y, Karttunen, A J & Bergström, L 2024, ' Visualizing Noncovalent Interactions and Property Prediction of Submicron-Sized Charge-Transfer Crystals from ab-initio Determined Structures ', Small Methods, vol. 8, no. 7, 2301229 . https://doi.org/10.1002/smtd.202301229
