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

• Published in: Physical chemistry chemical physics : PCCP Vol. 25; no. 4; pp. 27468 - 27474
• Main Authors: Vásquez-Espinal, Alejandro, Pino-Rios, Ricardo
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 18.10.2023
• Subjects: Bonding strength; Carbon compounds; Chemical bonds; Covalence; Covalent bonds; Molecular dynamics; Rare gases; Room temperature
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/d3cp03576j

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. Thermodynamic, kinetic, and chemical bond 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).