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Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses.
- Source :
-
Chemical Physics Letters . Jan2015, Vol. 618, p174-181. 8p. - Publication Year :
- 2015
-
Abstract
- The Ru PR 3 bonds of 1 – 2 ( a - b )- PC , Ru CHPh 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 Ru PR 3 bond is driven by charge transfer, while the RCB by polarization effects. Furthermore, the π(C ipso )–π*(Ru C) 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 ( E NLW ). 2 presented a lower Δ E NLW (Inactive → Active) than 1a - b , which confirms that the delocalization effects are related to a low carbene rotameric energy. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 618
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 99916102
- Full Text :
- https://doi.org/10.1016/j.cplett.2014.11.007