On the nature of CH62+

Said Jalife, Rafael Grande-Aztatzi, Diego Moreno, María A. Fernández-Herrera, Edison Osorio, Sudip Pan, Paul Von Ragué Schleyer, Gerardo Martínez-Guajardo, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

The meta-stability of the hexacoordinate CH62+ dication in the gas phase is confirmed by a detailed computational exploration of its potential energy surface, using a modified "Kick" heuristic methodology and by Born-Oppenheimer Molecular-Dynamics simulations to assess its kinetic persistence. The transition states for deprotonation, decomposition into CH3+ and H3+, hydrogen scrambling, and H-H rotation are found. In addition, a nearly perfect correlation between the protonation affinities and their coordination number is obtained.

Idioma originalInglés
Páginas (desde-hasta)992-995
Número de páginas4
PublicaciónIndian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Volumen53
N.º8-9
EstadoPublicada - 1 ene 2014

    Huella digital

Citar esto

Jalife, S., Grande-Aztatzi, R., Moreno, D., Fernández-Herrera, M. A., Osorio, E., Pan, S., Von Ragué Schleyer, P., Martínez-Guajardo, G., & Merino, G. (2014). On the nature of CH62+. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 53(8-9), 992-995.