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| - Chromatographic Resolution, Solution and Crystal PhaseConformations, and Absolute Configuration oftert-Butyl(dimethylamino)phenylphosphine−Borane Complex
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| - The enantiomers of tert-butyl(dimethylamino)phenylphosphine−borane complex 2 have been separatedby HPLC using cellulose tris-p-methylbenzoate as chiral stationary phase. The borane protection couldbe removed without racemization and the P-configuration of the free aminophosphine 1 has shown to bestable in solution. Infrared (IR) and vibrational circular dichroism (VCD) spectra have been measured inCD2Cl2 solution for both enantiomers. B3LYP/6-31+G(d) DFT calculations allowed a prediction thatcomplex (S)-2 exists as three conformers in equilibrium and computed population-weighted IR and VCDspectra. Predicted and experimental IR and VCD spectra compared very well and indicate that enantiomer(+)-2 has the S absolute configuration. This assignment has been confirmed by an X-ray diffractionstudy on a single crystal of (+)-2. The crystal structure of enantiomerically pure 2 appears to be veryclose to the most stable computed conformer which proved to be predominant in solution.
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