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000612805 1001_ $$0P:(DE-H253)PIP1092107$$aSun, Wenhao$$b0$$eFirst author
000612805 245__ $$aUnraveling the stereoisomer configurations of 1,1’-bis(tert-butylphosphino)ferrocene in the gas phase
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000612805 520__ $$aThe 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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000612805 7001_ $$0P:(DE-HGF)0$$aKargin, Denis$$b1
000612805 7001_ $$0P:(DE-HGF)0$$aKelemen, Zsolt$$b2
000612805 7001_ $$0P:(DE-HGF)0$$aPietschnig, Rudolf$$b3
000612805 7001_ $$0P:(DE-H253)PIP1013514$$aSchnell, Melanie$$b4$$eCorresponding author
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