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Supramolecular cocrystals of O - H⋯O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties
C. Balakrishnan, M. Manonmani, S.R. Ahamed, , S.P. Meenakshisundaram, R.M. Sockalingam
Published in International Union of Crystallography
PMID: 32831226
Volume: 76
Pages: 241 - 251
Two cocrystals of 18-crown-6 with isophthalic acid derivatives, 5-hydroxyisophthalic acid and trimesic acid, have been successfully grown by the slow evaporation solution growth technique. Crystal structures of (18-crown-6)·6(5-hydroxyisophthalic acid)·10(H2O) (I) and (18-crown-6)·2(trimesic acid)·2(H2O) (II) elucidated by single crystal X-ray diffraction reveal that both cocrystals pack the centrosymmetric triclinic space group . The molecules are associated by strong/weak hydrogen bonds, π⋯π and H⋯H stacking interactions. Powder X-ray diffraction analyses, experimental and simulated from single-crystal diffractogram data have been matched. The vibrational patterns in FT-IR spectra are used to identify the functional groups. The band gap energy is estimated by the application of the Kubelka-Munk algorithm. Hirshfeld surfaces derived from X-ray diffraction analysis reveal the type of molecular interactions and their relative contributions. The constructed supramolecular assembly of crown ether cocrystal is thoroughly described. Both cocrystals exhibit a significant third-order nonlinear optical response and it is observed that (I) possesses a significant first-order molecular hyperpolarizability whereas it is negligible for (II). © 2020 International Union of Crystallography.
About the journal
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
PublisherInternational Union of Crystallography