Strong carbon - noble gas covalent bond and fluxionality in hypercoordinate compounds
Abstract
--- - Thermodynamic, kinetic, and chemical bonding analysis at the coupled cluster level has been carried out for a series of hypercoordinated carbon compounds with formula CH4Ng2+ (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 CH5+. 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 CH4Ng2+ (Ng = He-Rn).
Más información
Título según WOS: | ID WOS:001076152300001 Not found in local WOS DB |
Título de la Revista: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Volumen: | 25 |
Número: | 40 |
Editorial: | ROYAL SOC CHEMISTRY |
Fecha de publicación: | 2023 |
Página de inicio: | 27468 |
Página final: | 27474 |
DOI: |
10.1039/d3cp03576j |
Notas: | ISI |