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Superhalogen and Superacid.

Andrey V Kulsha1, Dmitry I Sharapa2,3

  • 1Lyceum of Belarusian State University, 8 Ulijanauskaja Str., Minsk, 220030, Belarus.

Journal of Computational Chemistry
|June 30, 2019
PubMed
Summary
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Researchers designed a novel superhalogen, F@C20(CN)20, and a superacid, H[F@C20(CN)20]. These compounds exhibit exceptional electron affinity and deprotonation energy, with the superacid capable of protonating molecular nitrogen.

Area of Science:

  • Theoretical chemistry
  • Computational materials science
  • Quantum chemistry

Background:

  • Superhalogens and superacids are classes of chemical compounds with unique electronic properties.
  • Understanding their stability and reactivity is crucial for developing new chemical technologies.
  • Previous research has explored various superacid candidates, but experimental verification remains challenging.

Purpose of the Study:

  • To design and theoretically investigate a novel superhalogen F@C20(CN)20 and its corresponding Brønsted superacid.
  • To evaluate the electron affinity and deprotonation energy of the designed compounds.
  • To assess the potential of the superacid to protonate molecular nitrogen and discuss structural stability.

Main Methods:

  • Density Functional Theory (DFT) calculations.
Keywords:
DLPNO-CCSD(T)superacidsuperhalogen

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  • Distinguished Local Pair Natural Orbitals Coupled-Cluster with Single, Double, and Perturbative Triples (DLPNO-CCSD(T)) level of theory.
  • Analysis of electron affinity, deprotonation energy, and structural stability.

    • Main Results:

    • The designed F@C20(CN)20 exhibits outstanding electron affinity, classifying it as a superhalogen.
    • The corresponding superacid H[F@C20(CN)20] demonstrates remarkable deprotonation energy.
    • The superacid is predicted to be capable of protonating molecular nitrogen, indicating high acidity.

    Conclusions:

    • The designed F@C20(CN)20 and H[F@C20(CN)20] represent promising candidates for superhalogen and superacid applications, respectively.
    • The study provides theoretical insights into the stability and reactivity of these novel compounds.
    • The findings may prompt re-evaluation of previous predictions regarding the strength of neutral Brønsted superacids.