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Synthesis, crystal structure, and third-order NLO properties of a new supramolecular cocrystals of 18-crown-6 with 5-amino-2,4,6-triiodoisophthalic acid

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Abstract

A self-assembled supramolecular cocrystals of (18-crown-6)0.2(5-amino-2,4,6-triiodoisophthalic acid)0.2(H2O) (C12H24O6.2(C8H4I3NO4)0.2(H2O)) have been synthesised from 18-crown-6 (18C6) and 5-amino-2,4,6-triiodoisophthalic acid (5ATIPA) by slow evaporation method. The crystal structure was elucidated by the single crystal X-ray diffraction analysis, and it belongs to a monoclinic system with a centric space group P21/C. Crystal cohesion is facilitated by the existence of intramolecular (N–H···I) and intermolecular (O–H···O, C–H···O) contacts. All of the oxygen atoms in 18C6 interact with the water molecule via bifurcate hydrogen bonds. The FT-IR analysis identifies the distinctive vibrational patterns. The direct band gap energy is estimated as 3.13 eV by Kubelka–Munk algorithm. Through Hirshfeld surface analysis, fingerprint plots are used to locate and quantify the hydrogen bonding interactions between and within molecules. The third-order nonlinear optical susceptibility (χ(3)) of the grown crystal is 5.98 × 10−6 esu. The good third-order NLO responses indicate that the title compound qualifies as a good optical material for photonics devices, optical switches, and optical power limiting applications.

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Funding

The authors thank the Council of Scientific and Industrial Research, New Delhi, for financial support through research grant No. 21 (1024)/16/EMR-II. CB and MM are grateful to the CSIR Emeritus Scientist Scheme for the award of the RA/SRF-ship.

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Author notes

  1. C. Balakrishnan, M. Manonmani and M. Santhamoorthy have contributed equally to this work.

Authors and Affiliations

  1. Department of Chemistry, Annamalai University, Annamalainagar, Tamil Nadu, 608 002, India

    C. Balakrishnan, M. Manonmani & S. P. Meenakshisundaram

  2. Department of Chemistry, Erode Sengunthar Engineering College, Erode, Tamil Nadu, 638057, India

    C. Balakrishnan

  3. School of Chemical Engineering, Yeungnam University, Gyeongsan, 38544, Republic of Korea

    M. Santhamoorthy

  4. Division of Physics, School of Advanced Science, VIT Chennai, Chennai, Tamil Nadu, 600127, India

    G. Vinitha

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Contributions

CB: data curation, investigation, visualization, validation and writing the original draft. MM: data curation, investigation, visualization and validation. MS: Data curation, validation, interpretation of results. GV: investigation. SPM: review, editing, and supervision. All authors reviewed the results and approved the final version of the manuscript.

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Correspondence to S. P. Meenakshisundaram.

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Balakrishnan, C., Manonmani, M., Santhamoorthy, M. et al. Synthesis, crystal structure, and third-order NLO properties of a new supramolecular cocrystals of 18-crown-6 with 5-amino-2,4,6-triiodoisophthalic acid. J Mater Sci: Mater Electron 34, 2202 (2023). https://doi.org/10.1007/s10854-023-11635-9

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