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

Katherine Paredes-Gil, Pablo Jaque

Resultado de la investigación: Article

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 originalEnglish
Páginas (desde-hasta)174-181
Número de páginas8
PublicaciónChemical Physics Letters
Volumen618
DOI
EstadoPublished - 2 ene 2015

Huella dactilar

metathesis
Alkenes
alkenes
carbenes
Decomposition
decomposition
orbitals
Charge transfer
Stabilization
Polarization
stabilization
charge transfer
dissociation
energy
rings
polarization
carbene
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "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.",
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Initiation stage of alkene metathesis : Insights from natural bond orbital and charge decomposition analyses. / Paredes-Gil, Katherine; Jaque, Pablo.

En: Chemical Physics Letters, Vol. 618, 02.01.2015, p. 174-181.

Resultado de la investigación: Article

TY - JOUR

T1 - Initiation stage of alkene metathesis

T2 - Insights from natural bond orbital and charge decomposition analyses

AU - Paredes-Gil, Katherine

AU - Jaque, Pablo

PY - 2015/1/2

Y1 - 2015/1/2

N2 - 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.

AB - 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.

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