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

Vasquez-Espinal, Alejandro; Pino-Rios, Ricardo

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