Structural and Energetical Characterization of the Methylbutadiene–Fe(CO)3 Isomers and Related Reactive Intermediates with Quantum Chemical Methods
✍ Scribed by Anja Pfletschinger; Hans-Günther Schmalz; Wolfram Koch
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 641 KB
- Volume
- 1999
- Category
- Article
- ISSN
- 1434-1948
No coin nor oath required. For personal study only.
✦ Synopsis
A theoretical investigation of isoprene-Fe(CO) 3 ( ), (E)-1,3-experimental facts. This leads to a better mechanistic understanding of the chemistry of acyclic butadiene-Fe(CO) 3 pentadiene-Fe(CO) 3 (3), (Z)-1,3-pentadiene-Fe(CO) 3 (4), and reactive intermediates derived from these complexes complexes, provides insights into structural details of the intermediates involved, and allows the evaluation of possible was undertaken, employing the HF/DFT hybrid functional Becke3LYP, and the results are presented. Special emphasis resonance formulae. The calculation of transition states of isomerization (or racemization) processes even permits a is placed on cationic, anionic, and radical intermediates formally derived by abstraction of a hydride, a proton, or a quantitative description of energy profiles. In this way, the configurational stability of relevant cationic, anionic and hydrogen atom from the methyl group of the parent complexes. The geometry, energy, and electronic situation of radical intermediates can be estimated. the calculated species are discussed in the context of 3, and 4, as well as the corresponding cationic, anionic, and [a]