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Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment
Density functional calculations with the B3PW91 functional have been carried out on the TpRh(CNMe) species [Tp = HB(pyrazolyl)(3)] as a model for Tp′Rh(CNCH(2)CMe(3)) [Tp′ = HB(3,5-dimethylpyrazolyl)(3)] in interaction with propane. Two σ complexes have been found as minima coordinated through eithe...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
National Academy of Sciences
2007
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1855355/ https://ncbi.nlm.nih.gov/pubmed/17412834 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0609454104 |
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