Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses

Katherine Paredes-Gil, Pablo Jaque

Resultado de la investigación: Contribución a una revistaArtículo

5 Citas (Scopus)

Resumen

The RuPR3 bonds of 1-2(a-b)-PC, RuCHPh bonds of 1a-b, 2-Inact/Act and 1a-b, 2-RCB were analyzed by charge decomposition (CDA) and natural bond orbital (NBO). We have found that the dissociation step of the RuPR3 bond is driven by charge transfer, while the RCB by polarization effects. Furthermore, the π(Cipso)-π∗(RuC) interaction was associated with delocalization effects in the benzylidene ring. Likewise, the nature of the rotameric changes in the carbene was studied through the resonance stabilization energy (ENLW). 2 presented a lower ΔENLW (Inactive → Active) than 1a-b, which confirms that the delocalization effects are related to a low carbene rotameric energy.

Idioma originalInglés
Páginas (desde-hasta)174-181
Número de páginas8
PublicaciónChemical Physics Letters
Volumen618
DOI
EstadoPublicada - 2 ene 2015

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses'. En conjunto forman una huella única.

  • Citar esto