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Crystal growth, structural, optical, thermal, second-order nonlinear optical and quantum chemical analyses of glutaric acid 2-imidazolidinone crystal

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Abstract

An organic imidazolidin-2-one-glutaric acid (IGA) co-crystal was grown by the slow evaporation solution growth technique. The monoclinic crystal structure of IGA crystal was confirmed by single crystal X-ray diffraction analysis. The crystal structure parameters were calculated using DFT calculations. The H–H contacts (39.9%) have the highest interaction on the Hirshfeld surface. The presence of chemical elements was analyzed by elemental analysis. The functional groups of IGA were analyzed by FT-RAMAN and FT-IR spectra. The UV–Vis-NIR absorption spectrum indicates that the grown crystal has no absorption in the Vis–NIR region. The HOMO is localized on the 2-imidazolidinone ring. Total, partial, and overlap population densities of states can be used to analyze the molecular orbital compositions and their contributions to chemical bonding. In the IGA molecule, H29 and C10 have the highest positive charge and lowest negative charge, respectively. The MEP study shows the electrophilic and nucleophilic ranges of the IGA molecule. The IGA molecule stabilizing energy was calculated using NBO analysis. The hyperpolarizability value of the grown crystal is 7.03 × 10−31 esu. The TG/DTG curve shows that the IGA crystal decomposes in two different stages. The photoluminescence emission band was observed from 350 to 580 nm. The IGA crystal has SHG behavior.

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Data availability

The authors declare that the data available within the paper [10]. Co-crystallisation of organic a, u-dicarboxylic acids with the cyclic amides 2-pyrrolidinone and 2 imidazolidinone. Callear SK, Hursthouse MB, Threlfall TL. (https://doi.org/10.1039/B901453E).

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Authors and Affiliations

  1. PG and Research Department of Physics, Chikkaiah Naicker College, Erode, Tamil Nadu, 638004, India

    K. Karthika, K. S. Dhivya & P. Srinivasan

  2. Department of Physics, Government Arts and Science College, Hosur, Tamil Nadu, 635110, India

    C. Senthilkumar

  3. Centre for Crystal Growth, Department of Physics, SSN College of Engineering, Kalavakkam, Tamil Nadu, 603 110, India

    M. Srinivasan

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KK: Conceptualization; Methodology; Validation; Formal analysis; Investigation; Resources; Writing—Original Draft; Writing—Review & Editing; CS: Conceptualization; Methodology; Validation; Formal analysis; Writing—Original Draft; Writing—Review & Editing and Supervision; KSD: Methodology; Validation; Formal analysis; Writing—Original Draft; Writing—Review & Editing; MS: Formal analysis; Writing—Original Draft & Review; PS: Formal analysis; Writing – Original Draft & Review.

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Karthika, K., Senthilkumar, C., Dhivya, K.S. et al. Crystal growth, structural, optical, thermal, second-order nonlinear optical and quantum chemical analyses of glutaric acid 2-imidazolidinone crystal. J Mater Sci: Mater Electron 34, 1652 (2023). https://doi.org/10.1007/s10854-023-11061-x

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