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PreprintCC BYChemRxiv

MicroED Guided Structure Property Relationships in Mechanochemically Synthesized Fluorescent Cocrystals

  • Nabadeep Kalita1,2
  • Takanori Nakane3,4
  • Akihiro Kawamoto3,4
  • Kouhei Ichiyanagi5
  • Khaled Althubeiti6,7
  • Toshiyuki Sasaki5
  • Genji Kurisu3,4,8
  • Ranjit Thakuria1,2
8 affiliations
  1. 1Department of Chemistry
  2. 2Gauhati University
  3. 3Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka, Japan, 565-0871
  4. 4Graduate School of Frontier Biosciences, Osaka University, 1-3 Yamadaoka, Suita, Osaka, Japan, 565-0871
  5. 5Japan Synchrotron Radiation Research Institute (JASRI, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo, Japan, 679-5198
  6. 6Research Center of Basic Sciences, Engineering and High Altitude
  7. 7Taif University
  8. 8Institute for Open and Transdisciplinary Research Initiatives, Osaka University, 2-1 Yamadaoka, Suita, Osaka, Japan, 565-0871
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Abstract

Co-crystallization offers a versatile strategy to control solid-state fluorescence in organic fluorophores. Here, we demonstrate systematic emission tuning of a pyridine-based fluorophore via mechanochemical co-crystallization with aromatic carboxylic acids differing in positional isomerism and functional group multiplicity. Dicarboxylic acid coformers induced pronounced hypsochromic shifts, whereas tri- and hexa-carboxylic acids produced bathochromic shifts, spanning emission from sapphire blue to greenish yellow. Photophysical and structural analyses revealed that O–H···N hydrogen bonding and conformational twisting in dicarboxylic acid cocrystals reduced π-conjugation, increasing the HOMO-LUMO gap. In contrast, fluorophore cocrystals with tri- and hexa-carboxylic acids enhanced electron-accepting character and donor-acceptor interactions; the resulting increased planarity and charge-transfer stabilization lead to red-shifted emission. These findings show that subtle variations in coformer structure and supramolecular interactions enable precise tuning of solid-state emission, providing a rational route to advanced luminescent materials. MicroED, together with SCXRD, plays a crucial role in establishing structure-property correlations.

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Cite

BibTeXRIS
BibTeX
@misc{kalita2026microed,
  title = {{MicroED Guided Structure Property Relationships in Mechanochemically Synthesized Fluorescent Cocrystals}},
  author = {Nabadeep Kalita and Takanori Nakane and Akihiro Kawamoto and Kouhei Ichiyanagi and Khaled Althubeiti and Toshiyuki Sasaki and Genji Kurisu and Ranjit Thakuria},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010379/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010379/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - MicroED Guided Structure Property Relationships in Mechanochemically Synthesized Fluorescent Cocrystals
AU  - Nabadeep Kalita
AU  - Takanori Nakane
AU  - Akihiro Kawamoto
AU  - Kouhei Ichiyanagi
AU  - Khaled Althubeiti
AU  - Toshiyuki Sasaki
AU  - Genji Kurisu
AU  - Ranjit Thakuria
PY  - 2026
DA  - 2026/10/13
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010379/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010379/v1
AB  - Co-crystallization offers a versatile strategy to control solid-state fluorescence in organic fluorophores. Here, we demonstrate systematic emission tuning of a pyridine-based fluorophore via mechanochemical co-crystallization with aromatic carboxylic acids differing in positional isomerism and functional group multiplicity. Dicarboxylic acid coformers induced pronounced hypsochromic shifts, whereas tri- and hexa-carboxylic acids produced bathochromic shifts, spanning emission from sapphire blue to greenish yellow. Photophysical and structural analyses revealed that O–H···N hydrogen bonding and conformational twisting in dicarboxylic acid cocrystals reduced π-conjugation, increasing the HOMO-LUMO gap. In contrast, fluorophore cocrystals with tri- and hexa-carboxylic acids enhanced electron-accepting character and donor-acceptor interactions; the resulting increased planarity and charge-transfer stabilization lead to red-shifted emission. These findings show that subtle variations in coformer structure and supramolecular interactions enable precise tuning of solid-state emission, providing a rational route to advanced luminescent materials. MicroED, together with SCXRD, plays a crucial role in establishing structure-property correlations.
ER  -