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Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts

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Abstract

The superacidic properties of HFemFn (m = 1/2, n = 1–6/11) are calculated by using the Density functional theory with Becke, 3-parameter, Lee–Yang–Parr (DFT/B3LYP) method. To improve accuracy, the Los Alamos National Laboratory 2 double-ζ (LAN2DZ) basis set is employed for Fe and 6-31G (d) basis set for H and F atoms in the calculations. The gas phase acidity of HFemFn (m = 1/2, n = 1–6/11) has been calculated by using Gibbs free energies of their deprotonation reactions. The calculated correlation factor (R2 = 0.97452) shows that the acidity of protonated superhalogens HFemFn (m = 1/2, n = 1–6/11) is directly related to the stability of their respective anionic superhalogens. HFeF6 acid has comparable strength, while HFe2F11 acid is stronger than the most acidic species HSbF6. The current study establishes a novel approach for modeling new superacids that are more acidic than the strongest superacid, HSbF6. We have also designed various supersalts using a combination of superacids HFeF3 (odd n) HFeF4 (even n), and superbase OLi3OH. The calculated dissociation energies through the neutral and ionic channels of supersalts are compared with the respective dissociation energies of traditional salt LiF. In supersalts, the computed nonlinear optical properties (NLO) are affected by whether the number of fluorine atoms is even or odd.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

VS is grateful and acknowledge the computer resources, technical expertise, and assistance provided by the Center for High-Performance Computing (MATS1467) Cape Town, South Africa.

Funding

Funding is provided by Uttar Pradesh government (India)[No:46/2021/603/sattar-4–2021-4(56)/2020] to the author Anoop Kumar Pandey.

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Authors and Affiliations

  1. Department of Physics, KS Saket PG College, Ayodhya, India

    Anoop Kumar Pandey & Avinash Kumar Mishra

  2. Department of Applied Science and Humanities, Seth Vishambhar Nath Institute of Engineering and Technology, Barabanki, India

    Apoorva Dwivedi

  3. GLA University, Mathura, India

    Dharmesh Vikram Shukla

  4. Department of Physics, College of Natural and Mathematical Sciences, The University of Dodoma, PO Box 259, Dodoma, Tanzania

    Benard Samwel Mwankemwa & Vijay Singh

Authors
  1. Anoop Kumar Pandey
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  2. Apoorva Dwivedi
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  3. Dharmesh Vikram Shukla
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  4. Avinash Kumar Mishra
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  5. Benard Samwel Mwankemwa
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  6. Vijay Singh
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Contributions

All authors contributed to the study’s conception and design. Material preparation, data collection, and analysis were performed by all the authors. The first draft of the manuscript was written by Anoop Kumar Pandey, Apoorva Dwivedi, and Vijay Singh and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Vijay Singh.

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Pandey, A.K., Dwivedi, A., Shukla, D.V. et al. Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts. Struct Chem 34, 1385–1393 (2023). https://doi.org/10.1007/s11224-022-02099-4

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