Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis

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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Bibliographic Details
Main Authors: Feng Wang, Shawkat Islam, Vladislav Vasilyev
Format: Article
Language:English
Published: MDPI AG 2015-11-01
Series:Materials
Subjects:
ferrocene
eclipsed and staggered conformers
energy decomposition analysis
natural bond orbital scheme
intramolecular interaction
quantum mechanical models
Online Access:http://www.mdpi.com/1996-1944/8/11/5419

Internet

http://www.mdpi.com/1996-1944/8/11/5419

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