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...

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Detalles Bibliográficos
Autores principales: Wang, Feng, Islam, Shawkat, Vasilyev, Vladislav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5458881/
https://www.ncbi.nlm.nih.gov/pubmed/28793673
http://dx.doi.org/10.3390/ma8115419

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