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Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis
Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5458881/ https://www.ncbi.nlm.nih.gov/pubmed/28793673 http://dx.doi.org/10.3390/ma8115419 |