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A theoretical investigation on conformers of imidazolinium salts

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Abstract

Structures, energies, and electronic properties of anti- and syn-atropisomeric conformers of some chiral imidazolinium salts bearing a substituted aromatic ring have been computed and compared at the B3LYP/6-311+G(d,p) level of density functional theory. Results indicate that the presence of a bulky substituent on the ortho position of the aromatic ring present in these compounds is mainly responsible of the chiral discrimination due to high interconversional energy barriers.

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Acknowledgements

AL acknowledges a doctoral fellowship and travel grants from the PROFAS French-Algerian Program and the Algerian-French Program Tassili-07MDU700, respectively. We thank Dr Marc Mauduit (University of Rennes) for providing experimental data.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Exact Sciences and Computer Sciences, University Ziane Achour, UZAD, Djelfa, Algeria

    Abdelkader Ladjarafi

  2. Laboratory of Thermodynamics and Molecular Modelling, Faculty of Chemistry, USTHB, Algiers, Algeria

    Abdelkader Ladjarafi & Hacène Meghezzi

  3. Institut des Sciences Chimiques de Rennes (ISCR), UMR 6226, Univ Rennes, CNRS, 35000, Rennes, France

    Jean-François Halet

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  1. Abdelkader Ladjarafi
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Ladjarafi, A., Meghezzi, H. & Halet, JF. A theoretical investigation on conformers of imidazolinium salts. Theor Chem Acc 139, 165 (2020). https://doi.org/10.1007/s00214-020-02677-x

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