期刊
ORGANOMETALLICS
卷 32, 期 4, 页码 1044-1052出版社
AMER CHEMICAL SOC
DOI: 10.1021/om301027x
关键词
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资金
- Fonds der Chemischen Industrie
- Deutsche Forschungsgemeinschaft [SFB 623, TP D4]
- Heidelberg University
- BASF SE
- state of Baden-Wurttemberg
The hydroformylation catalyst (L)RhH(CO)(2), with a triptycene-derived bisphosphite ligand, and its iridium analogue were studied in solution, in the solid state, and computationally (DFT) in order to determine their molecular structures and to understand the equilibria between isomers. The predicted intramolecular distance of the two biphenyl side groups of these ligands strongly depends upon the treatment of inter- and intramolecular noncovalent interactions. A balanced treatment of these weak interactions is a prerequisite for obtaining reasonable structures and consequently also for determining relative energies of the different P-coordination modes. Low-temperature NMR studies confirm the equilibrium between axial-equatorial and equatorial-equatorial isomers in solution and have been used to estimate their relative stability in the equilibrium.
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