Rotating Iron and Titanium Sandwich Complexes
| Autor: | Marcel Swart, Filip Vlahović, Maja Gruden |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Titanium
Spin states 010405 organic chemistry Organic Chemistry Inorganic chemistry chemistry.chemical_element General Chemistry 010402 general chemistry 01 natural sciences Catalysis Rotational barrier 0104 chemical sciences chemistry.chemical_compound Density functional calculations Chemical bond Ferrocene chemistry Chemical physics Sandwich compounds Density functional theory |
| Zdroj: | Chemistry. A European Journal |
| ISSN: | 1521-3765 |
| Popis: | The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor. This is the peer-reviewed version of the following article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. [https://doi.org/10.1002/chem.201704829] Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3005] |
| Databáze: | OpenAIRE |
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