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Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

  • Structure of Organic Compounds
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Abstract

Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C17H22NO2Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P212121. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability βtot of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

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Authors and Affiliations

  1. Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences, Université de Monastir, Monastir, Tunisia

    D. Mtat, R. Touati & B. Ben Hassine

  2. Laboratoire d’Electrochimie, Matériaux et Environnement, Université de Kairouan, Kairouan, Tunisia

    T. Guerfel

  3. M.E.S.Lab. Faculté des Sciences de Sfax, Université de Sfax, Sfax, Tunisia

    K. Walha

Authors
  1. D. Mtat
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  2. R. Touati
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  3. T. Guerfel
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  4. K. Walha
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  5. B. Ben Hassine
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Corresponding author

Correspondence to T. Guerfel.

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Mtat, D., Touati, R., Guerfel, T. et al. Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide. Crystallogr. Rep. 61, 1064–1071 (2016). https://doi.org/10.1134/S1063774516070075

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  • DOI: https://doi.org/10.1134/S1063774516070075

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