Vibrational circular dichroism spectroscopy of two chiral binaphthyl diphosphine ligands and their palladium complexes in solution

摘要: BINAP (2,2′-diphenylphosphino-1,1′-binaphthyl) is a unique binaphthyl diphosphine ligand with axial chirality. The palladium complexes of and its derivative TOLBINAP have found extensive applications in the field asymmetric syntheses. conformational changes ligands before after coordination been investigated using density functional theory, vibrational absorbance (VA) circular dichroism (VCD) spectroscopy. VA VCD spectra these two chiral their corresponding recorded CDCl3 solution. Extensive searches carried out for both associated complexes. Coordination has to introduce structural rigidity ligands. calculated gas phase show substantial differences experimental data. Incorporation implicit polarisable continuum solvation model provided much better agreement between theory experiment, especially complexes, allowing clear identification species conformations. This high specificity spectral signatures chirality conformations suggest potential spectroscopy following important catalytic solution reactions directly.