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Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis

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Abstract

Understanding the interactions of the cage molecules with a variety of invited molecules is getting very important. But, the hydrogen bonds can also play a crucial role in the interaction phenomenon. In this work, natural population analysis (NPA), chemical shifts, and atom in molecules (AIM) analysis have been used to identify the role of hydrogen bonds in the stability of CX[n] molecules. According to our calculation, the 13C NMR spectra are also sensitive to the nature of hydrogen bonds. We note that the DFT calculations have reproduced with a very good agreement, the experimentally observed chemical shifts of CX[4].

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Acknowledgments

The authors acknowledge financial support from the Tunisian’s Ministry of Higher Education and Scientific Research. In this work, we were granted access to the HPC resources of the FLMSN, “Fédération Lyonnaise de Modélisation et Sciences Numériques,” partner of EQUIPEX EQUIP@MESO, and to the “Centre de calcul CC-IN2P3” at Villeurbanne, France.

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Authors and Affiliations

  1. Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, University of Monastir, Avenue of Environment, 5000, Monastir, Tunisia

    Bouzid Gassoumi, Marwa Chaabene & Rafik Ben Chaabane

  2. Institute of Light and Matter, UMR5306, University of Lyon, 69622 Villeurbanne Cedex, Lyon, France

    Bouzid Gassoumi

  3. Quantum Physics Laboratory, Faculty of Science, University of Monastir, 5079, Monastir, Tunisia

    Houcine Ghalla

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  1. Bouzid Gassoumi
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Correspondence to Bouzid Gassoumi.

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Gassoumi, B., Chaabene, M., Ghalla, H. et al. Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis. J Mol Model 26, 12 (2020). https://doi.org/10.1007/s00894-019-4255-5

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