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Strong carbon - noble gas covalent bond and fluxionality in hypercoordinate compounds
Alejandro Vásquez-Espinal1, Ricardo Pino-Rios1,2
1Química y Farmacia, Facultad de Ciencias de la Salud, Universidad Arturo Prat. Casilla 121, Iquique 1100000, Chile. rpinorios@unap.cl.
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.
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