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Strong carbon - noble gas covalent bond and fluxionality in hypercoordinate compounds.

Alejandro Vásquez-EspinalRicardo Pino-Rios
Published in: Physical chemistry chemical physics : PCCP (2023)
Thermodynamic, kinetic, and chemical bonding analysis at the coupled cluster level has been carried out for a series of hypercoordinated carbon compounds with formula CH 4 Ng 2+ (Ng = He-Rn). Results show that these compounds could be stable at room temperature and Born-Oppenheimer molecular dynamics simulations (BOMD) in conjunction with activation energies indicate high kinetic stability. In addition, all chemical bonding descriptors agree with a strong C-Ng covalent bond and a bonding pattern similar to that of CH 5 + . Finally, BOMD simulations showed that these compounds are fluxional, with a continuous formation/breaking of H-H and C-H bonds. To the best of the authors' knowledge, these results represent the first series of fluxional compounds possessing a covalent bond between a main group element and a noble gas atom.
Keyphrases
  • room temperature
  • molecular dynamics simulations
  • ionic liquid
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  • molecular dynamics
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  • density functional theory
  • aqueous solution