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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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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.

Original languageEnglish
Article number2301229
Number of pages10
JournalSmall Methods
Volume8
Issue number7
Early online date25 Mar 2024
DOIs
Publication statusPublished - 19 Jul 2024
MoE publication typeA1 Journal article-refereed

Keywords

  • 3D electron diffraction
  • charge-transfer
  • crystal
  • density functional theory
  • noncovalent interaction

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