Fluorescence and physical properties of the organic salt 2-chloro-4-nitrobenzoate-3-ammonium-phenol

Rajaboopathi Mani, Ivo B. Rietveld, Béatrice Nicolaï, Krishnakumar Varadharajan*, Marjatta Louhi-Kultanen, Surumbarkuzhali Narasimhan

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)


Abstract Organic salt 2-chloro-4-nitrobenzoate (CNBA-) 3-ammonium-phenol (AP+) exhibits fluorescence at 338 nm in solution and frontier molecular orbitals generated from TDDFT calculations indicate that the ground state and the excited state are physically separated on AP+ and CNBA-. The crystal structure and physical-chemical properties of the CNBA-·AP+ were investigated using X-ray single crystal and powder diffraction, SEM, FTIR, UV-Vis-NIR, and fluorescence spectrometry. X-ray diffraction demonstrates that the two molecules are linked via N+-H...O- ammonium-carboxylate interactions, as expected considering their interaction propensities. Proton transfer has been confirmed by FTIR analysis. The melting point of CNBA-·AP+ was observed at 186°C, which is higher than pure CNBA (140°C) or AP (120°C). The observation of a spatially separated HOMO and LUMO possessing a narrow ΔEST = 73.3 meV and an emission in the blue region is promising as an alternative method for the production of OLED materials.

Original languageEnglish
Article number9349
Pages (from-to)52-61
Number of pages10
JournalChemical Physics
Publication statusPublished - 24 Jul 2015
MoE publication typeA1 Journal article-refereed


  • Crystallography
  • DFT calculations
  • Fluorescence
  • Thermal analyses
  • Vibrational studies


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