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| Home > Publications database > Unraveling the stereoisomer configurations of 1,1’-bis(tert-butylphosphino)ferrocene in the gas phase > print |
| 001 | 612805 | ||
| 005 | 20250804171630.0 | ||
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| 100 | 1 | _ | |a Sun, Wenhao |0 P:(DE-H253)PIP1092107 |b 0 |e First author |
| 245 | _ | _ | |a Unraveling the stereoisomer configurations of 1,1’-bis(tert-butylphosphino)ferrocene in the gas phase |
| 260 | _ | _ | |a Weinheim |c 2025 |b Wiley-VCH Verl. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a The molecular structure of a ferrocene derivative with adjacent centers of chirality, 1,1’-bis(tert-butylphosphino)ferrocene, has been examined in the gas phase using broadband microwave spectroscopy under the isolated and cold conditions of a supersonic jet. The diastereomers of 1,1’-bis(tert-butylphosphino)ferrocene can adopt homo- and hetero-chiral configurations, owing to the P-chiral substituents on the cyclopentadienyl rings. Moreover, the internal ring rotation of each diastereomer gives rise to four conformers with eclipsed ring arrangements, where the two tert-butylphosphino groups were separated by dihedral angles of approximately 72◦, 144◦,216◦, and 288◦ with respect to the two ring centers. The interconversion barriers between the conformations are below 2 kJ/mol, whereas the pyramidal inversion of the tert-butylphosphino groups is hindered by more than 140kJ/mol, calculated at the B3LYP-D3(BJ)/def2-QZVP level of theory. In the experimental microwave spectrum,we unambiguously identified the two global-minimum diastereomers with 72◦ conformations. The absence of otherconformers can be attributed to the relaxation dynamics in the supersonic jet, which transfers the high-energy conformers to the respective global-minimum geometries. Additionally, we discovered that London dispersion interactions between the two tert-butylphosphino groups play a crucial role in stabilizing the structures of this ferrocene complex. |
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| 700 | 1 | _ | |a Kelemen, Zsolt |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Pietschnig, Rudolf |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Schnell, Melanie |0 P:(DE-H253)PIP1013514 |b 4 |e Corresponding author |
| 773 | 1 | 8 | |a 10.1002/cphc.202400881 |b Wiley |d 2024-12-15 |3 journal-article |2 Crossref |t ChemPhysChem |y 2024 |x 1439-4235 |
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